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

• ChemBase ID: 200849
• Molecular Formular: C18H21NO6S
• Molecular Mass: 379.42744
• Monoisotopic Mass: 379.1089584
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C18H21NO6S/c1-10-12-4-3-11(20)9-15(12)25-18(24)13(10)5-6-16(21)19-14(17(22)23)7-8-26-2/h3-4,9,14,20H,5-8H2,1-2H3,(H,19,21)(H,22,23)/t14-/m0/s1
• InChIKey: CUXNAQFGWYVKQC-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256759
• PubChem CID: 6851435

CALCULATED PROPERTIES

• Acid pKa: 3.5625088
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.07524776
• LogD (pH = 7.4): -1.6485842
• Log P: 1.8585443
• Molar Refractivity: 97.4221 cm^3
• Polarizability: 37.73484 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds