(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]pentanoic acid

• ChemBase ID: 206146
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)O)C(CC)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCC([C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)O)C
• InChI: InChI=1S/C20H23N3O4/c1-4-11(2)15(17(24)25)23-18(26)20(3)16-13(9-10-22(20)19(23)27)12-7-5-6-8-14(12)21-16/h5-8,11,15,21H,4,9-10H2,1-3H3,(H,24,25)/t11?,15-,20-/m0/s1
• InChIKey: VMYWFCHFKKXGGP-YNSNGZELSA-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]pentanoic 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]pentanoic acid

Database IDs

• PubChem SID: 164262056
• PubChem CID: 16401537

CALCULATED PROPERTIES

• Acid pKa: 3.898998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1971289
• LogD (pH = 7.4): -0.41031864
• Log P: 2.80379
• Molar Refractivity: 98.3594 cm^3
• Polarizability: 39.10189 Å^3
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds