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

• ChemBase ID: 201902
• Molecular Formular: C25H32N2O7
• Molecular Mass: 472.53078
• Monoisotopic Mass: 472.22095137
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)cc3)CCCC2
• Canonical SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C25H32N2O7/c1-13(2)21(23(29)27-22(14(3)4)24(30)31)26-20(28)12-33-15-9-10-17-16-7-5-6-8-18(16)25(32)34-19(17)11-15/h9-11,13-14,21-22H,5-8,12H2,1-4H3,(H,26,28)(H,27,29)(H,30,31)/t21-,22-/m0/s1
• InChIKey: YXZRYSMUWFYTOW-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257812
• PubChem CID: 1762493

CALCULATED PROPERTIES

• Acid pKa: 3.8210773
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2441397
• LogD (pH = 7.4): -0.32660764
• Log P: 2.9259806
• Molar Refractivity: 122.7213 cm^3
• Polarizability: 48.114113 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds