(2S)-4-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: 205954
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)O)C
• InChI: InChI=1S/C20H23N3O4/c1-11(2)10-15(17(24)25)23-18(26)20(3)16-13(8-9-22(20)19(23)27)12-6-4-5-7-14(12)21-16/h4-7,11,15,21H,8-10H2,1-3H3,(H,24,25)/t15-,20-/m0/s1
• InChIKey: UXIZELYFPCMPQX-YWZLYKJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-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)-4-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: 164261864
• PubChem CID: 7061419

CALCULATED PROPERTIES

• Acid pKa: 3.9026856
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1227294
• LogD (pH = 7.4): -0.4863654
• Log P: 2.7258363
• Molar Refractivity: 98.4364 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