2-{[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanoic acid

• ChemBase ID: 103889
• Molecular Formular: C16H29N3O4
• Molecular Mass: 327.41916
• Monoisotopic Mass: 327.21580642
• SMILES: CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)C(C)C)C(=O)O
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)C)N)C
• InChI: InChI=1S/C16H29N3O4/c1-9(2)8-11(16(22)23)18-14(20)12-6-5-7-19(12)15(21)13(17)10(3)4/h9-13H,5-8,17H2,1-4H3,(H,18,20)(H,22,23)
• InChIKey: NHXZRXLFOBFMDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanoic acid
• IUPAC Traditional name: 2-{[1-(2-amino-3-methylbutanoyl)pyrrolidin-2-yl]formamido}-4-methylpentanoic acid
• Synonyms: Diprotin B; VAL-PRO-LEU

Database IDs

• CAS Number: 90614-49-6
• PubChem SID: 162090729
• PubChem CID: 4311310

CALCULATED PROPERTIES

• Acid pKa: 3.5990407
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5034125
• LogD (pH = 7.4): -1.5575514
• Log P: -1.5020812
• Molar Refractivity: 85.4504 cm^3
• Polarizability: 33.9785 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C
• RTECS: OH3350000