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

• ChemBase ID: 199370
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)N[C@H](C(=O)O)Cc1ccccc1)C)cc3)CCCC2
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C25H25NO6/c1-15(23(27)26-21(24(28)29)13-16-7-3-2-4-8-16)31-17-11-12-19-18-9-5-6-10-20(18)25(30)32-22(19)14-17/h2-4,7-8,11-12,14-15,21H,5-6,9-10,13H2,1H3,(H,26,27)(H,28,29)/t15?,21-/m0/s1
• InChIKey: NRROIDLNDMOCRB-FXMQYSIJSA-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]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164255280
• PubChem CID: 16399390

CALCULATED PROPERTIES

• Acid pKa: 3.4727879
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8947794
• LogD (pH = 7.4): 0.529263
• Log P: 3.9125998
• Molar Refractivity: 116.5456 cm^3
• Polarizability: 45.39542 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds