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

• ChemBase ID: 202052
• Molecular Formular: C24H23NO6
• Molecular Mass: 421.44252
• Monoisotopic Mass: 421.15253746
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)N[C@H](C(=O)O)c1ccccc1)C)cc3)CCCC2
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C24H23NO6/c1-14(22(26)25-21(23(27)28)15-7-3-2-4-8-15)30-16-11-12-18-17-9-5-6-10-19(17)24(29)31-20(18)13-16/h2-4,7-8,11-14,21H,5-6,9-10H2,1H3,(H,25,26)(H,27,28)/t14?,21-/m0/s1
• InChIKey: SVYPFMPUTFLZBK-YNNZGITBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257962
• PubChem CID: 16399984

CALCULATED PROPERTIES

• Acid pKa: 3.307301
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4480144
• LogD (pH = 7.4): 0.19938526
• Log P: 3.6239386
• Molar Refractivity: 111.7906 cm^3
• Polarizability: 43.555527 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds