2-{6-amino-2-[2-(2-amino-3-methylbutanamido)-3-hydroxybutanamido]hexanamido}acetic acid

• ChemBase ID: 131897
• Molecular Formular: C17H33N5O6
• Molecular Mass: 403.47382
• Monoisotopic Mass: 403.2430838
• SMILES: CC(C)C(C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NCC(=O)O)N
• Canonical SMILES: NCCCCC(C(=O)NCC(=O)O)NC(=O)C(C(O)C)NC(=O)C(C(C)C)N
• InChI: InChI=1S/C17H33N5O6/c1-9(2)13(19)16(27)22-14(10(3)23)17(28)21-11(6-4-5-7-18)15(26)20-8-12(24)25/h9-11,13-14,23H,4-8,18-19H2,1-3H3,(H,20,26)(H,21,28)(H,22,27)(H,24,25)
• InChIKey: DQPMXYDFWRYWQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-amino-2-[2-(2-amino-3-methylbutanamido)-3-hydroxybutanamido]hexanamido}acetic acid
• IUPAC Traditional name: {6-amino-2-[2-(2-amino-3-methylbutanamido)-3-hydroxybutanamido]hexanamido}acetic acid
• Synonyms: Val-Thr-Lys-Gly

Database IDs

• CAS Number: 133605-54-6
• MDL Number: MFCD00133918
• PubChem SID: 162226174
• PubChem CID: 4245416

CALCULATED PROPERTIES

• Acid pKa: 3.281652
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -7.437945
• LogD (pH = 7.4): -5.7636805
• Log P: -4.9810805
• Molar Refractivity: 100.1659 cm^3
• Polarizability: 39.999195 Å^3
• Polar Surface Area: 196.87 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

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