(2S)-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]propanoic acid

• ChemBase ID: 194831
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OC(C(=O)N[C@H](C(=O)O)C)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)cc2c1c1CCCCc1c(=O)o2)C)N[C@H](C(=O)O)C
• InChI: InChI=1S/C20H23NO6/c1-10-8-15(26-12(3)18(22)21-11(2)19(23)24)17-13-6-4-5-7-14(13)20(25)27-16(17)9-10/h8-9,11-12H,4-7H2,1-3H3,(H,21,22)(H,23,24)/t11-,12?/m0/s1
• InChIKey: MNAPPUZUHREFBX-PXYINDEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)propanamido]propanoic acid

Database IDs

• PubChem SID: 164250741
• PubChem CID: 16398417

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.1657841
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4603276
• LogD (pH = 7.4): -0.68157536
• Log P: 2.7696948
• Molar Refractivity: 96.9678 cm^3
• Polarizability: 37.61269 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds