(2S)-2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 200378
• Molecular Formular: C17H19NO6S
• Molecular Mass: 365.40086
• Monoisotopic Mass: 365.09330833
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C17H19NO6S/c1-9-11-4-3-10(19)7-14(11)24-17(23)12(9)8-15(20)18-13(16(21)22)5-6-25-2/h3-4,7,13,19H,5-6,8H2,1-2H3,(H,18,20)(H,21,22)/t13-/m0/s1
• InChIKey: KIVAZABCMOTWSV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164256288
• PubChem CID: 6851188

CALCULATED PROPERTIES

• Acid pKa: 3.4387574
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.63880295
• LogD (pH = 7.4): -2.1328828
• Log P: 1.4139757
• Molar Refractivity: 92.8211 cm^3
• Polarizability: 35.90544 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds