(2S)-3-carbamoyl-2-[(2S)-3-methyl-2-({2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)butanamido]propanoic acid

• ChemBase ID: 216692
• Molecular Formular: C19H24N6O5
• Molecular Mass: 416.43106
• Monoisotopic Mass: 416.1808179
• SMILES: c12N(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)C(C)C)CCn1c1c(n2)cccc1
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)N1CCn2c1nc1c2cccc1
• InChI: InChI=1S/C19H24N6O5/c1-10(2)15(16(27)21-12(17(28)29)9-14(20)26)23-19(30)25-8-7-24-13-6-4-3-5-11(13)22-18(24)25/h3-6,10,12,15H,7-9H2,1-2H3,(H2,20,26)(H,21,27)(H,23,30)(H,28,29)/t12-,15-/m0/s1
• InChIKey: IEEASVBLEBNEMI-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-carbamoyl-2-[(2S)-3-methyl-2-({2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)butanamido]propanoic acid
• IUPAC Traditional name: (2S)-3-carbamoyl-2-[(2S)-3-methyl-2-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonylamino}butanamido]propanoic acid

Database IDs

• PubChem SID: 164272602
• PubChem CID: 16406934

CALCULATED PROPERTIES

• Acid pKa: 3.4970832
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.0837882
• LogD (pH = 7.4): -3.447299
• Log P: -0.24793585
• Molar Refractivity: 103.6509 cm^3
• Polarizability: 41.37402 Å^3
• Polar Surface Area: 159.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds