(2S)-2-[(2S,3R)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-methylpentanamido]propanoic acid

• ChemBase ID: 211393
• Molecular Formular: C23H30N2O7
• Molecular Mass: 446.4935
• Monoisotopic Mass: 446.20530131
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)[C@@H](CC)C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)C)C
• InChI: InChI=1S/C23H30N2O7/c1-7-12(3)20(21(27)24-14(5)22(28)29)25-18(26)10-15-13(4)19-16(31-6)8-11(2)9-17(19)32-23(15)30/h8-9,12,14,20H,7,10H2,1-6H3,(H,24,27)(H,25,26)(H,28,29)/t12-,14+,20+/m1/s1
• InChIKey: QBLHGVZHHUCVBA-VQZRKKFQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S,3R)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-methylpentanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S,3R)-2-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]-3-methylpentanamido]propanoic acid

Database IDs

• PubChem SID: 164267303
• PubChem CID: 16403840

CALCULATED PROPERTIES

• Acid pKa: 3.943479
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6535899
• LogD (pH = 7.4): -0.9731831
• Log P: 2.2174077
• Molar Refractivity: 116.1499 cm^3
• Polarizability: 45.095325 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds