(2S)-2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]-2-phenylacetic acid

• ChemBase ID: 195355
• Molecular Formular: C22H19NO6
• Molecular Mass: 393.38936
• Monoisotopic Mass: 393.12123733
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)c1ccccc1)cc3)CCC2
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C22H19NO6/c24-19(23-20(21(25)26)13-5-2-1-3-6-13)12-28-14-9-10-16-15-7-4-8-17(15)22(27)29-18(16)11-14/h1-3,5-6,9-11,20H,4,7-8,12H2,(H,23,24)(H,25,26)/t20-/m0/s1
• InChIKey: CWXYOXOAQULLBF-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]-2-phenylacetic acid
• IUPAC Traditional name: (S)-[2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164251265
• PubChem CID: 1748799

CALCULATED PROPERTIES

• Acid pKa: 3.2308373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.36233014
• LogD (pH = 7.4): -0.8292615
• Log P: 2.6106057
• Molar Refractivity: 102.6957 cm^3
• Polarizability: 39.88592 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds