46001 <common-name>methyl N-(phenoxycarbonyl)-L-valinate</common-name> <description>Methyl N-(phenoxycarbonyl)-L-valinate belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This organic acid and derivative has the formula C13H17NO4 and an average molecular weight of 251.28 g/mol.</description> <cas>153441-77-1</cas> <pubchem-id>60952</pubchem-id> <chemical-formula>C13H17NO4</chemical-formula> <weight>251.28</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-06-03T12:40:04Z</created-at> <updated-at type="dateTime">2026-08-19T01:12:53Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>[H][C@](N=C(O)OC1=CC=CC=C1)(C(C)C)C(=O)OC</moldb-smiles> <moldb-formula>C13H17NO4</moldb-formula> <moldb-inchi>InChI=1S/C13H17NO4/c1-9(2)11(12(15)17-3)14-13(16)18-10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,16)/t11-/m0/s1</moldb-inchi> <moldb-inchikey>HVZNBHBPOHUKAF-NSHDSACASA-N</moldb-inchikey> <moldb-average-mass type="decimal">251.282</moldb-average-mass> <moldb-mono-mass type="decimal">251.115758031</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>2.8</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>54915</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM044896</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006950</stoff-ident-id> <susdat-id>NS00003684</susdat-id> <iupac>methyl (2S)-3-methyl-2-(phenoxycarbonylamino)butanoate</iupac> <moldb-polar-surface-area>68.12</moldb-polar-surface-area> <moldb-refractivity>65.62870000000001</moldb-refractivity> <moldb-polarizability>25.50054008855514</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>4</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>3.7159055682948408</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-1.4827199095124604</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>2.42</moldb-alogps-logp> <moldb-alogps-logs>-3.18</moldb-alogps-logs> <moldb-alogps-solubility>1.67e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Carboxylic acids and derivatives</klass> <subklass>Amino acids, peptides, and analogues</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0155497</sync-id> <structure-inchikey>HVZNBHBPOHUKAF-NSHDSACASA-N</structure-inchikey> <structure-fingerprint>40000000000002000000000000000000000010000000000000000000000000000000001000000000200400000000000004000000000000000000000000000000000000000000200000000000000000000020000000000500000004000000000000000000010000000040000000010000020000000000000000000000000000000000000040000000800000000400000080000000000100000000000000000000000000000000000000000000080000000000000002000000000800000000000000000000000000000000000000000000000000000000000040000200000400000002000000000000000040080000000400000000000400000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>4000002001220e00880000000108200000000c0001052000003000c00200000c40020090008000000000410000800004042000a4008c30010000643000a04000c4110400020006004090102000620100000001804000003240000422000009000c200406004082000000100054300001200088100905e0041138000002110002004400080c40000808000240880c0008111c001244401402000c088000408080004300001010c00000000840117c211042c002008841084010000210084002100000000404400002018002000441028000000000020040000d000000280000000000081000000000004000020000200002100090804000220000000050400002</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€�� 4��������(�������(�������h��������(������@(������@h�������@h�������@h�������@h�������@h��������`�������`�������`�������(�������(�������(�������`�����������(��� �� �� ��h���h���h�� h� h�������� ������(��� ��� �h�B������ �������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:13:08Z</structure-indexed-at> </compound>