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

• ChemBase ID: 211615
• Molecular Formular: C29H34N2O7
• Molecular Mass: 522.58946
• Monoisotopic Mass: 522.23660144
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](c1ccccc1)C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC)C
• InChI: InChI=1S/C29H34N2O7/c1-6-16(2)24(27(33)31-25(28(34)35)19-10-8-7-9-11-19)30-23(32)15-13-21-17(3)20-12-14-22(37-5)18(4)26(20)38-29(21)36/h7-12,14,16,24-25H,6,13,15H2,1-5H3,(H,30,32)(H,31,33)(H,34,35)/t16-,24-,25+/m0/s1
• InChIKey: RTHMMTAZZBIVGK-VOFHVUKISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267525
• PubChem CID: 16403968

CALCULATED PROPERTIES

• Acid pKa: 3.9455645
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.467812
• LogD (pH = 7.4): 0.84016955
• Log P: 4.0296416
• Molar Refractivity: 140.6149 cm^3
• Polarizability: 54.632687 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds