(2S)-3-methyl-2-[(2S)-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]butanoic acid

• ChemBase ID: 206492
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)O)C(C)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CC([C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)O)C
• InChI: InChI=1S/C19H21N3O4/c1-10(2)14(16(23)24)22-17(25)19(3)15-12(8-9-21(19)18(22)26)11-6-4-5-7-13(11)20-15/h4-7,10,14,20H,8-9H2,1-3H3,(H,23,24)/t14-,19-/m0/s1
• InChIKey: NWWVCEJQYCCAIN-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[(2S)-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]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[(2S)-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]butanoic acid

Database IDs

• PubChem SID: 164262402
• PubChem CID: 7092743

CALCULATED PROPERTIES

• Acid pKa: 3.8530796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.70827246
• LogD (pH = 7.4): -0.8779783
• Log P: 2.3592215
• Molar Refractivity: 93.7584 cm^3
• Polarizability: 37.264404 Å^3
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds