(2S)-2-[(2R)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-2-phenylacetamido]-3-methylbutanoic acid

• ChemBase ID: 211492
• Molecular Formular: C28H32N2O7
• Molecular Mass: 508.56288
• Monoisotopic Mass: 508.22095137
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N[C@H](c1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C28H32N2O7/c1-15(2)23(27(33)34)30-26(32)24(18-9-7-6-8-10-18)29-22(31)14-12-20-16(3)19-11-13-21(36-5)17(4)25(19)37-28(20)35/h6-11,13,15,23-24H,12,14H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/t23-,24+/m0/s1
• InChIKey: FVMFAHOQBBJOKK-BJKOFHAPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267402
• PubChem CID: 16403898

CALCULATED PROPERTIES

• Acid pKa: 3.9654875
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.0424263
• LogD (pH = 7.4): 0.40653166
• Log P: 3.5850728
• Molar Refractivity: 136.0139 cm^3
• Polarizability: 52.79719 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds