(2S)-2-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 198831
• Molecular Formular: C17H19NO6S
• Molecular Mass: 365.40086
• Monoisotopic Mass: 365.09330833
• SMILES: c12c(c(cc(=O)o1)CC(=O)N[C@H](C(=O)O)CCSC)ccc(c2C)O
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1cc(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C17H19NO6S/c1-9-13(19)4-3-11-10(8-15(21)24-16(9)11)7-14(20)18-12(17(22)23)5-6-25-2/h3-4,8,12,19H,5-7H2,1-2H3,(H,18,20)(H,22,23)/t12-/m0/s1
• InChIKey: UNYLGUFZXZLLHU-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164254741
• PubChem CID: 6851422

CALCULATED PROPERTIES

• Acid pKa: 3.3613927
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5934417
• LogD (pH = 7.4): -1.9430064
• Log P: 1.5318465
• Molar Refractivity: 93.5052 cm^3
• Polarizability: 35.833836 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