(2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]propanoic acid

• ChemBase ID: 206883
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)O)C)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)[C@H](C(=O)O)C
• InChI: InChI=1S/C18H19N3O5/c1-9(15(22)23)21-16(24)18(2)14-11(6-7-20(18)17(21)25)12-8-10(26-3)4-5-13(12)19-14/h4-5,8-9,19H,6-7H2,1-3H3,(H,22,23)/t9-,18-/m0/s1
• InChIKey: OVGGRSUFQRNYLA-YYSFKGJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]propanoic acid

Database IDs

• PubChem SID: 164262793
• PubChem CID: 7092839

CALCULATED PROPERTIES

• Acid pKa: 3.623487
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.55864054
• LogD (pH = 7.4): -2.0206437
• Log P: 1.3140548
• Molar Refractivity: 91.226 cm^3
• Polarizability: 36.130936 Å^3
• Polar Surface Area: 102.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds