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

• ChemBase ID: 199682
• Molecular Formular: C18H21NO6S
• Molecular Mass: 379.42744
• Monoisotopic Mass: 379.1089584
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)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)OC
• InChI: InChI=1S/C18H21NO6S/c1-10-12-5-4-11(24-2)8-15(12)25-18(23)13(10)9-16(20)19-14(17(21)22)6-7-26-3/h4-5,8,14H,6-7,9H2,1-3H3,(H,19,20)(H,21,22)/t14-/m0/s1
• InChIKey: OGNOEUXTPGRCMP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255592
• PubChem CID: 1804358

CALCULATED PROPERTIES

• Acid pKa: 3.433814
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.49533778
• LogD (pH = 7.4): -1.8342481
• Log P: 1.5598698
• Molar Refractivity: 97.3034 cm^3
• Polarizability: 37.803463 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