1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 104511
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O
• Canonical SMILES: OC(=O)C1CCCN1C(=O)C(Cc1ccccc1)N
• InChI: InChI=1S/C14H18N2O3/c15-11(9-10-5-2-1-3-6-10)13(17)16-8-4-7-12(16)14(18)19/h1-3,5-6,11-12H,4,7-9,15H2,(H,18,19)
• InChIKey: WEQJQNWXCSUVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: phe-pro
• Synonyms: Phe-Pro; PHE-PRO

Database IDs

• CAS Number: 7669-65-0
• MDL Number: MFCD00020833
• PubChem SID: 24898749; 162092219
• PubChem CID: 4069131

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.716754
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4519017
• LogD (pH = 7.4): -1.5358413
• Log P: -1.450658
• Molar Refractivity: 70.1028 cm^3
• Polarizability: 27.590748 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 4

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02156216

Crystalline