(2S)-2-[(2S)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-4-(methylsulfanyl)butanamido]propanoic acid

• ChemBase ID: 211333
• Molecular Formular: C23H30N2O7S
• Molecular Mass: 478.5585
• Monoisotopic Mass: 478.17737231
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C23H30N2O7S/c1-12-15-6-8-18(31-4)13(2)20(15)32-23(30)16(12)7-9-19(26)25-17(10-11-33-5)21(27)24-14(3)22(28)29/h6,8,14,17H,7,9-11H2,1-5H3,(H,24,27)(H,25,26)(H,28,29)/t14-,17-/m0/s1
• InChIKey: OGRITVGLKTWOGX-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-4-(methylsulfanyl)butanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]-4-(methylsulfanyl)butanamido]propanoic acid

Database IDs

• PubChem SID: 164267243
• PubChem CID: 16403808

CALCULATED PROPERTIES

• Acid pKa: 3.934254
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.40863377
• LogD (pH = 7.4): -1.2142264
• Log P: 1.9813408
• Molar Refractivity: 124.243 cm^3
• Polarizability: 48.16042 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds