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

• ChemBase ID: 205339
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)N[C@H](C(=O)O)C)C)cc3)CCC2
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)C)N[C@H](C(=O)O)C
• InChI: InChI=1S/C18H19NO6/c1-9(17(21)22)19-16(20)10(2)24-11-6-7-13-12-4-3-5-14(12)18(23)25-15(13)8-11/h6-10H,3-5H2,1-2H3,(H,19,20)(H,21,22)/t9-,10?/m0/s1
• InChIKey: GXJVMJBXZYQVCI-RGURZIINSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261249
• PubChem CID: 16401348

CALCULATED PROPERTIES

• Acid pKa: 3.2363732
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.43135118
• LogD (pH = 7.4): -1.627117
• Log P: 1.8117048
• Molar Refractivity: 87.3256 cm^3
• Polarizability: 34.024605 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds