3-(4-chlorophenyl)-2-[(2S)-2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanamido]propanoic acid

• ChemBase ID: 209006
• Molecular Formular: C28H27ClN2O7
• Molecular Mass: 538.97618
• Monoisotopic Mass: 538.15067889
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N[C@H](C(=O)NC(C(=O)O)Cc1ccc(Cl)cc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)N[C@H](C(=O)NC(C(=O)O)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C28H27ClN2O7/c1-13-16(4)37-23-12-24-20(10-19(13)23)14(2)21(28(36)38-24)11-25(32)30-15(3)26(33)31-22(27(34)35)9-17-5-7-18(29)8-6-17/h5-8,10,12,15,22H,9,11H2,1-4H3,(H,30,32)(H,31,33)(H,34,35)/t15-,22?/m0/s1
• InChIKey: QGJYMDGLIUFPFT-UEDXYCIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-[(2S)-2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanamido]propanoic acid
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-[(2S)-2-(2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanamido]propanoic acid

Database IDs

• PubChem SID: 164264916
• PubChem CID: 16402545

CALCULATED PROPERTIES

• Acid pKa: 3.7401674
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9020715
• LogD (pH = 7.4): 0.37321842
• Log P: 3.6620708
• Molar Refractivity: 139.5047 cm^3
• Polarizability: 54.614037 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds