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

• ChemBase ID: 204961
• Molecular Formular: C19H19NO8
• Molecular Mass: 389.35606
• Monoisotopic Mass: 389.11106657
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)N[C@@H](CC(=O)O)C(=O)O)C)cc3)CCC2
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C19H19NO8/c1-9(17(23)20-14(18(24)25)8-16(21)22)27-10-5-6-12-11-3-2-4-13(11)19(26)28-15(12)7-10/h5-7,9,14H,2-4,8H2,1H3,(H,20,23)(H,21,22)(H,24,25)/t9?,14-/m0/s1
• InChIKey: NQPXGMIJKRTYCT-RJSPSEDBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260871
• PubChem CID: 16401263

CALCULATED PROPERTIES

• Acid pKa: 3.070203
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.860751
• LogD (pH = 7.4): -4.6880975
• Log P: 1.1698929
• Molar Refractivity: 93.361 cm^3
• Polarizability: 36.49162 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds