methyl (2S)-2-{[(4-hydroxyphenyl)carbamoyl]formamido}-4-(methylsulfanyl)butanoate

• ChemBase ID: 223868
• Molecular Formular: C14H18N2O5S
• Molecular Mass: 326.36812
• Monoisotopic Mass: 326.09364269
• SMILES: C(=O)(C(=O)Nc1ccc(cc1)O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)C(=O)Nc1ccc(cc1)O
• InChI: InChI=1S/C14H18N2O5S/c1-21-14(20)11(7-8-22-2)16-13(19)12(18)15-9-3-5-10(17)6-4-9/h3-6,11,17H,7-8H2,1-2H3,(H,15,18)(H,16,19)/t11-/m0/s1
• InChIKey: PRDHDUGWCKOAOQ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(4-hydroxyphenyl)carbamoyl]formamido}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-{[(4-hydroxyphenyl)carbamoyl]formamido}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164279778
• PubChem CID: 49652554

CALCULATED PROPERTIES

• Acid pKa: 9.365561
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1277297
• LogD (pH = 7.4): 1.1231469
• Log P: 1.1277884
• Molar Refractivity: 83.852 cm^3
• Polarizability: 31.985983 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds