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]acetic acid

• ChemBase ID: 216725
• Molecular Formular: C18H23N5O4
• Molecular Mass: 373.40632
• Monoisotopic Mass: 373.17500424
• SMILES: c12N(C(=O)N[C@H](C(=O)NCC(=O)O)CC(C)C)CCn1c1c(n2)cccc1
• Canonical SMILES: OC(=O)CNC(=O)[C@@H](NC(=O)N1CCn2c1nc1c2cccc1)CC(C)C
• InChI: InChI=1S/C18H23N5O4/c1-11(2)9-13(16(26)19-10-15(24)25)21-18(27)23-8-7-22-14-6-4-3-5-12(14)20-17(22)23/h3-6,11,13H,7-10H2,1-2H3,(H,19,26)(H,21,27)(H,24,25)/t13-/m0/s1
• InChIKey: RVLILLHLPRSZDV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272635
• PubChem CID: 8016297

CALCULATED PROPERTIES

• Acid pKa: 3.61972
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7137665
• LogD (pH = 7.4): -2.160209
• Log P: 1.0279061
• Molar Refractivity: 95.9774 cm^3
• Polarizability: 38.27113 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