(2S)-3-methyl-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]butanoic acid

• ChemBase ID: 190793
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)N[C@H](C(=O)O)C(C)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1cc(C)cc2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C21H25NO6/c1-11(2)19(20(24)25)22-17(23)10-27-15-8-12(3)9-16-18(15)13-6-4-5-7-14(13)21(26)28-16/h8-9,11,19H,4-7,10H2,1-3H3,(H,22,23)(H,24,25)/t19-/m0/s1
• InChIKey: KJQCQRGKHLUSAP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]butanoic acid

Database IDs

• PubChem SID: 164246703
• PubChem CID: 1755578

CALCULATED PROPERTIES

• Acid pKa: 3.2427247
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.85136235
• LogD (pH = 7.4): -0.34919178
• Log P: 3.0884259
• Molar Refractivity: 101.4695 cm^3
• Polarizability: 39.444546 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds