(2S)-1-[(2R)-2-amino-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 183078
• Molecular Formular: C11H17N5O2
• Molecular Mass: 251.28498
• Monoisotopic Mass: 251.13822481
• SMILES: N1(C(=O)[C@@H](Cc2nc[nH]c2)N)[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1c[nH]cn1)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+/m1/s1
• InChIKey: BVQMQRWLLWQCLL-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238988
• PubChem CID: 16741071

CALCULATED PROPERTIES

• H Donor: 3
• LogD (pH = 5.5): -4.4973583
• LogD (pH = 7.4): -2.4718668
• Log P: -2.0818276
• Molar Refractivity: 64.302 cm^3
• Polarizability: 25.148384 Å^3
• Polar Surface Area: 118.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.09119
• H Acceptors: 4

PROPERTIES

Product Information

• Description: Conformers, Isomers
• Classification: Rare Derivatives of Natural Compounds