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

• ChemBase ID: 200580
• Molecular Formular: C18H21NO6S
• Molecular Mass: 379.42744
• Monoisotopic Mass: 379.1089584
• SMILES: c12c(c(cc(=O)o1)CC(=O)N[C@H](C(=O)O)CCSC)ccc(c2C)OC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1cc(=O)oc2c1ccc(c2C)OC
• InChI: InChI=1S/C18H21NO6S/c1-10-14(24-2)5-4-12-11(9-16(21)25-17(10)12)8-15(20)19-13(18(22)23)6-7-26-3/h4-5,9,13H,6-8H2,1-3H3,(H,19,20)(H,22,23)/t13-/m0/s1
• InChIKey: TWWPQJISCWVZNR-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256490
• PubChem CID: 1758229

CALCULATED PROPERTIES

• Acid pKa: 3.35548
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.45234537
• LogD (pH = 7.4): -1.7360051
• Log P: 1.6777406
• Molar Refractivity: 97.9875 cm^3
• Polarizability: 37.731506 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds