(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 798592
• Molecular Formular: C11H17N5O2
• Molecular Mass: 251.28498
• Monoisotopic Mass: 251.13822481
• SMILES: N1([C@@H](CCC1)C(=O)N)C(=O)[C@H](Cc1[nH]cnc1)N
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)N
• InChI: InChI=1S/C11H17N5O2/c12-8(4-7-5-14-6-15-7)11(18)16-3-1-2-9(16)10(13)17/h5-6,8-9H,1-4,12H2,(H2,13,17)(H,14,15)/t8-,9-/m0/s1
• InChIKey: BVQMQRWLLWQCLL-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[(2S)-2-amino-3-(3H-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxamide
• Synonyms: (2s)-1-((2s)-2-amino-3-(3h-imidazol-4-yl)propanoyl)pyrrolidine-2-carboxamide

Database IDs

• CAS Number: 33605-69-5

CALCULATED PROPERTIES

• Acid pKa: 12.920854
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.9683948
• LogD (pH = 7.4): -2.9382236
• Log P: -2.4203513
• Molar Refractivity: 64.8677 cm^3
• Polarizability: 25.148354 Å^3
• Polar Surface Area: 118.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%