(2R)-2-[(2S)-3-methyl-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]butanamido]propanoic acid

• ChemBase ID: 195141
• Molecular Formular: C23H28N2O7
• Molecular Mass: 444.47762
• Monoisotopic Mass: 444.18965125
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C)C(C)C)cc3)CCCC2
• Canonical SMILES: O=C(N[C@H](C(=O)N[C@@H](C(=O)O)C)C(C)C)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C23H28N2O7/c1-12(2)20(21(27)24-13(3)22(28)29)25-19(26)11-31-14-8-9-16-15-6-4-5-7-17(15)23(30)32-18(16)10-14/h8-10,12-13,20H,4-7,11H2,1-3H3,(H,24,27)(H,25,26)(H,28,29)/t13-,20+/m1/s1
• InChIKey: OIQGFFMZWQWBET-XCLFUZPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S)-3-methyl-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]butanamido]propanoic acid
• IUPAC Traditional name: (2R)-2-[(2S)-3-methyl-2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]butanamido]propanoic acid

Database IDs

• PubChem SID: 164251051
• PubChem CID: 16398505

CALCULATED PROPERTIES

• Acid pKa: 3.6875057
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.22760817
• LogD (pH = 7.4): -1.2719939
• Log P: 2.0384853
• Molar Refractivity: 113.7257 cm^3
• Polarizability: 44.452427 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds