2-[2-(2-aminopropanamido)-4-methylpentanamido]acetic acid

• ChemBase ID: 133179
• Molecular Formular: C11H21N3O4
• Molecular Mass: 259.30214
• Monoisotopic Mass: 259.15320617
• SMILES: CC(C)CC(C(=O)NCC(=O)O)NC(=O)C(C)N
• Canonical SMILES: CC(CC(C(=O)NCC(=O)O)NC(=O)C(N)C)C
• InChI: InChI=1S/C11H21N3O4/c1-6(2)4-8(14-10(17)7(3)12)11(18)13-5-9(15)16/h6-8H,4-5,12H2,1-3H3,(H,13,18)(H,14,17)(H,15,16)
• InChIKey: MNZHHDPWDWQJCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-aminopropanamido)-4-methylpentanamido]acetic acid
• IUPAC Traditional name: [2-(2-aminopropanamido)-4-methylpentanamido]acetic acid
• Synonyms: DL-Ala-DL-Leu-Gly

Database IDs

• CAS Number: 82267-71-8
• MDL Number: MFCD00038498
• PubChem SID: 162227456; 24890450
• PubChem CID: 333278

CALCULATED PROPERTIES

• Acid pKa: 3.8287039
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.233301
• LogD (pH = 7.4): -3.301062
• Log P: -3.2304025
• Molar Refractivity: 64.2718 cm^3
• Polarizability: 25.54827 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - A0759

Amino Acid Sequence
Ala-Leu-Gly