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

• ChemBase ID: 196547
• Molecular Formular: C21H24N2O7
• Molecular Mass: 416.42446
• Monoisotopic Mass: 416.15835112
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C)C)cc3)CCCC2
• Canonical SMILES: O=C(N[C@@H](C(=O)N[C@H](C(=O)O)C)C)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C21H24N2O7/c1-11(19(25)23-12(2)20(26)27)22-18(24)10-29-13-7-8-15-14-5-3-4-6-16(14)21(28)30-17(15)9-13/h7-9,11-12H,3-6,10H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)/t11-,12+/m1/s1
• InChIKey: PSAMEINAOGIZIW-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252457
• PubChem CID: 11963722

CALCULATED PROPERTIES

• Acid pKa: 3.5109074
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8301958
• LogD (pH = 7.4): -2.221126
• Log P: 1.1509901
• Molar Refractivity: 104.7301 cm^3
• Polarizability: 40.795452 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds