2-[2-(2-aminopropanamido)propanamido]propanoic acid

• ChemBase ID: 133189
• Molecular Formular: C9H17N3O4
• Molecular Mass: 231.24898
• Monoisotopic Mass: 231.12190604
• SMILES: CC(C(=O)NC(C)C(=O)NC(C)C(=O)O)N
• Canonical SMILES: O=C(C(NC(=O)C(N)C)C)NC(C(=O)O)C
• InChI: InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)
• InChIKey: BYXHQQCXAJARLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-aminopropanamido)propanamido]propanoic acid
• IUPAC Traditional name: 2-[2-(2-aminopropanamido)propanamido]propanoic acid
• Synonyms: Tri-L-alanine; Ala-Ala-Ala; D-Ala-Ala-Ala

Database IDs

• CAS Number: 5874-90-8; 5874-89-5
• EC Number: 227-538-0
• MDL Number: MFCD00025557; MFCD00069941
• PubChem SID: 24891479; 162227466; 24890620
• PubChem CID: 263468

CALCULATED PROPERTIES

• Acid pKa: 3.6541867
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.917583
• LogD (pH = 7.4): -3.9878004
• Log P: -3.9163828
• Molar Refractivity: 55.0921 cm^3
• Polarizability: 21.90553 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 1; 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C9H17N3O4

DETAILS

Sigma Aldrich - A9627

Amino Acid Sequence
Ala-Ala-Ala

Sigma Aldrich - A2041

Amino Acid Sequence
Ala-Ala-Ala