(2S)-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]-2-phenylacetic acid

• ChemBase ID: 201355
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)c1ccccc1)C)CCCC3
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)C)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C25H25NO6/c1-14-20(13-12-18-17-10-6-7-11-19(17)25(30)32-22(14)18)31-15(2)23(27)26-21(24(28)29)16-8-4-3-5-9-16/h3-5,8-9,12-13,15,21H,6-7,10-11H2,1-2H3,(H,26,27)(H,28,29)/t15?,21-/m0/s1
• InChIKey: JUZNJLMPVMZQFK-FXMQYSIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]-2-phenylacetic acid
• IUPAC Traditional name: (S)-[2-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164257265
• PubChem CID: 6569745

CALCULATED PROPERTIES

• Acid pKa: 3.4159057
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0650034
• LogD (pH = 7.4): 0.7385126
• Log P: 4.13736
• Molar Refractivity: 116.8318 cm^3
• Polarizability: 45.318348 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