(2R)-3-(benzylsulfanyl)-2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid

• ChemBase ID: 201244
• Molecular Formular: C23H23NO6S
• Molecular Mass: 441.49682
• Monoisotopic Mass: 441.12460846
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C23H23NO6S/c1-14-17-8-7-16(25)11-20(17)30-23(29)18(14)9-10-21(26)24-19(22(27)28)13-31-12-15-5-3-2-4-6-15/h2-8,11,19,25H,9-10,12-13H2,1H3,(H,24,26)(H,27,28)/t19-/m0/s1
• InChIKey: DHRLAKWEJWTYGV-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzylsulfanyl)-2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid
• IUPAC Traditional name: (2R)-3-(benzylsulfanyl)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]propanoic acid

Database IDs

• PubChem SID: 164257154
• PubChem CID: 6851200

CALCULATED PROPERTIES

• Acid pKa: 3.623912
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.388823
• LogD (pH = 7.4): -0.22253487
• Log P: 3.2633722
• Molar Refractivity: 117.3725 cm^3
• Polarizability: 45.441395 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds