N-[(hydroxycarbamoyl)methyl]-4-methyl-2-(pyrrolidin-2-ylformamido)pentanamide hydrochloride

• ChemBase ID: 155195
• Molecular Formular: C13H25ClN4O4
• Molecular Mass: 336.815
• Monoisotopic Mass: 336.15643298
• SMILES: CC(C)CC(C(=O)NCC(=O)NO)NC(=O)C1CCCN1.Cl
• Canonical SMILES: ONC(=O)CNC(=O)C(NC(=O)C1CCCN1)CC(C)C.Cl
• InChI: InChI=1S/C13H24N4O4.ClH/c1-8(2)6-10(12(19)15-7-11(18)17-21)16-13(20)9-4-3-5-14-9;/h8-10,14,21H,3-7H2,1-2H3,(H,15,19)(H,16,20)(H,17,18);1H
• InChIKey: QOWQGKSAGDXATM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(hydroxycarbamoyl)methyl]-4-methyl-2-(pyrrolidin-2-ylformamido)pentanamide hydrochloride
• IUPAC Traditional name: N-[(hydroxycarbamoyl)methyl]-4-methyl-2-(pyrrolidin-2-ylformamido)pentanamide hydrochloride
• Synonyms: Pro-Leu-Gly hydroxamate hydrochloride

Database IDs

• CAS Number: 120928-08-7
• MDL Number: MFCD00238157
• PubChem SID: 162249333; 24898617
• PubChem CID: 16219864

CALCULATED PROPERTIES

• Acid pKa: 8.682929
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -4.44694
• LogD (pH = 7.4): -3.2721353
• Log P: -2.2292674
• Molar Refractivity: 75.4256 cm^3
• Polarizability: 29.821507 Å^3
• Polar Surface Area: 119.56 Å^2
• Rotatable Bonds: 7
• 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
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... MMP1 (includes EG:4312)(4312)

Product Information

• Empirical Formula (Hill Notation): C13H24N4O4 · HCl

DETAILS

Sigma Aldrich - P5298

Amino Acid Sequence
Pro-Leu-Gly-NHOH
Application
Affinity ligand for the purification of human collagenases.