(2S)-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 193073
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)Cc1ccccc1)CCCC3
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C25H25NO6/c1-15-21(12-11-18-17-9-5-6-10-19(17)25(30)32-23(15)18)31-14-22(27)26-20(24(28)29)13-16-7-3-2-4-8-16/h2-4,7-8,11-12,20H,5-6,9-10,13-14H2,1H3,(H,26,27)(H,28,29)/t20-/m0/s1
• InChIKey: STEXEUVMBCWSQH-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164248983
• PubChem CID: 1792622

CALCULATED PROPERTIES

• Acid pKa: 3.5113719
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8765177
• LogD (pH = 7.4): 0.48529762
• Log P: 3.857257
• Molar Refractivity: 117.0929 cm^3
• Polarizability: 45.322235 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds