(2S)-3-hydroxy-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]butanoic acid

• ChemBase ID: 216354
• Molecular Formular: C19H25N5O5
• Molecular Mass: 403.4323
• Monoisotopic Mass: 403.18556893
• SMILES: c12N(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(O)C)C(C)C)CCn1c1c(n2)cccc1
• Canonical SMILES: CC([C@@H](C(=O)N[C@H](C(=O)O)C(O)C)NC(=O)N1CCn2c1nc1c2cccc1)C
• InChI: InChI=1S/C19H25N5O5/c1-10(2)14(16(26)21-15(11(3)25)17(27)28)22-19(29)24-9-8-23-13-7-5-4-6-12(13)20-18(23)24/h4-7,10-11,14-15,25H,8-9H2,1-3H3,(H,21,26)(H,22,29)(H,27,28)/t11?,14-,15-/m0/s1
• InChIKey: MLAZWZJKRRLAJG-CNSWMUILSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272264
• PubChem CID: 16406728

CALCULATED PROPERTIES

• Acid pKa: 3.521092
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.2413045
• LogD (pH = 7.4): -2.6216056
• Log P: 0.576608
• Molar Refractivity: 101.7558 cm^3
• Polarizability: 40.75897 Å^3
• Polar Surface Area: 136.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds