(2S)-2-[(2S)-4-methyl-2-({2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)pentanamido]propanoic acid

• ChemBase ID: 216438
• Molecular Formular: C19H25N5O4
• Molecular Mass: 387.4329
• Monoisotopic Mass: 387.19065431
• SMILES: c12N(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CC(C)C)CCn1c1c(n2)cccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)N1CCn2c1nc1c2cccc1)C
• InChI: InChI=1S/C19H25N5O4/c1-11(2)10-14(16(25)20-12(3)17(26)27)22-19(28)24-9-8-23-15-7-5-4-6-13(15)21-18(23)24/h4-7,11-12,14H,8-10H2,1-3H3,(H,20,25)(H,22,28)(H,26,27)/t12-,14-/m0/s1
• InChIKey: IQPOLIMRHAPQLR-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-4-methyl-2-({2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)pentanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-4-methyl-2-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonylamino}pentanamido]propanoic acid

Database IDs

• PubChem SID: 164272348
• PubChem CID: 8016104

CALCULATED PROPERTIES

• Acid pKa: 3.6424212
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.12169305
• LogD (pH = 7.4): -1.582883
• Log P: 1.6018752
• Molar Refractivity: 100.4713 cm^3
• Polarizability: 40.10534 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds