1-(2,6-diaminohexanoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 132236
• Molecular Formular: C11H21N3O3
• Molecular Mass: 243.30274
• Monoisotopic Mass: 243.15829155
• SMILES: C1CC(N(C1)C(=O)C(CCCCN)N)C(=O)O
• Canonical SMILES: NCCCCC(C(=O)N1CCCC1C(=O)O)N
• InChI: InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)
• InChIKey: AIXUQKMMBQJZCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-diaminohexanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2,6-diaminohexanoyl)pyrrolidine-2-carboxylic acid
• Synonyms: Lys-Pro hydrochloride

Database IDs

• CAS Number: 52766-27-5
• MDL Number: MFCD00171344
• PubChem SID: 162226513
• PubChem CID: 3463861

CALCULATED PROPERTIES

• Acid pKa: 3.6801515
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.9179597
• LogD (pH = 7.4): -4.2975755
• Log P: -3.3585842
• Molar Refractivity: 62.796 cm^3
• Polarizability: 25.078722 Å^3
• Polar Surface Area: 109.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter