(2S)-2-[(2S)-2-{2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylbutanamido]-3-phenylpropanoic acid

• ChemBase ID: 215019
• Molecular Formular: C30H35N3O8
• Molecular Mass: 565.6142
• Monoisotopic Mass: 565.2424151
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C(C)C
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C30H35N3O8/c1-16(2)26(28(36)32-22(29(37)38)13-19-9-7-6-8-10-19)33-25(35)15-31-24(34)14-21-17(3)20-11-12-23(40-5)18(4)27(20)41-30(21)39/h6-12,16,22,26H,13-15H2,1-5H3,(H,31,34)(H,32,36)(H,33,35)(H,37,38)/t22-,26-/m0/s1
• InChIKey: DBYQGNCUQMTSOH-NVQXNPDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-{2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylbutanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-{2-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]acetamido}-3-methylbutanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164270929
• PubChem CID: 16405669

CALCULATED PROPERTIES

• Acid pKa: 3.999636
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.81405056
• LogD (pH = 7.4): -0.83540595
• Log P: 2.323882
• Molar Refractivity: 148.9714 cm^3
• Polarizability: 57.727875 Å^3
• Polar Surface Area: 160.13 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds