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

• ChemBase ID: 214891
• Molecular Formular: C28H32N2O7
• Molecular Mass: 508.56288
• Monoisotopic Mass: 508.22095137
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C(C)C)Cc1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)N[C@@H](C(=O)O)C(C)C)Cc1ccccc1)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C28H32N2O7/c1-15(2)24(27(34)35)30-26(33)21(14-18-8-6-5-7-9-18)29-23(32)13-11-20-16(3)19-10-12-22(31)17(4)25(19)37-28(20)36/h5-10,12,15,21,24,31H,11,13-14H2,1-4H3,(H,29,32)(H,30,33)(H,34,35)/t21-,24-/m1/s1
• InChIKey: AMKPZXKFUGBZTR-ZJSXRUAMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270801
• PubChem CID: 16405555

CALCULATED PROPERTIES

• Acid pKa: 3.9939313
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.2117326
• LogD (pH = 7.4): 0.504735
• Log P: 3.72784
• Molar Refractivity: 136.2866 cm^3
• Polarizability: 52.73083 Å^3
• Polar Surface Area: 142.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds