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

• ChemBase ID: 195698
• Molecular Formular: C17H17NO6
• Molecular Mass: 331.31998
• Monoisotopic Mass: 331.10558727
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)C)cc3)CCC2
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C17H17NO6/c1-9(16(20)21)18-15(19)8-23-10-5-6-12-11-3-2-4-13(11)17(22)24-14(12)7-10/h5-7,9H,2-4,8H2,1H3,(H,18,19)(H,20,21)/t9-/m0/s1
• InChIKey: FPEZSOWXFMWHRB-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251608
• PubChem CID: 6353569

CALCULATED PROPERTIES

• Acid pKa: 3.1297224
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.10008
• LogD (pH = 7.4): -2.21407
• Log P: 1.2429405
• Molar Refractivity: 82.8317 cm^3
• Polarizability: 32.19709 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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