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

• ChemBase ID: 191227
• Molecular Formular: C24H23NO6
• Molecular Mass: 421.44252
• Monoisotopic Mass: 421.15253746
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)Cc1ccccc1)cc3)CCCC2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C24H23NO6/c26-22(25-20(23(27)28)12-15-6-2-1-3-7-15)14-30-16-10-11-18-17-8-4-5-9-19(17)24(29)31-21(18)13-16/h1-3,6-7,10-11,13,20H,4-5,8-9,12,14H2,(H,25,26)(H,27,28)/t20-/m0/s1
• InChIKey: NZIGMFUVQTXHJU-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247137
• PubChem CID: 1769545

CALCULATED PROPERTIES

• Acid pKa: 3.4038546
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2599479
• LogD (pH = 7.4): -0.058104314
• Log P: 3.3438356
• Molar Refractivity: 112.0517 cm^3
• Polarizability: 43.559414 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