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

• ChemBase ID: 199399
• Molecular Formular: C23H21NO6
• Molecular Mass: 407.41594
• Monoisotopic Mass: 407.1368874
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)c1ccccc1)cc3)CCCC2
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C23H21NO6/c25-20(24-21(22(26)27)14-6-2-1-3-7-14)13-29-15-10-11-17-16-8-4-5-9-18(16)23(28)30-19(17)12-15/h1-3,6-7,10-12,21H,4-5,8-9,13H2,(H,24,25)(H,26,27)/t21-/m0/s1
• InChIKey: FJKYEEIXZIAAOS-NRFANRHFSA-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]-2-phenylacetic acid
• IUPAC Traditional name: (S)-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164255309
• PubChem CID: 1755289

CALCULATED PROPERTIES

• Acid pKa: 3.2308424
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.80690354
• LogD (pH = 7.4): -0.3846919
• Log P: 3.0551744
• Molar Refractivity: 107.2967 cm^3
• Polarizability: 41.720345 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