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

• ChemBase ID: 133086
• Molecular Formular: C15H27N5O6
• Molecular Mass: 373.40478
• Monoisotopic Mass: 373.19613361
• SMILES: CC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)O)N
• Canonical SMILES: O=C(C(NC(=O)C(NC(=O)C(N)C)C)C)NC(C(=O)NC(C(=O)O)C)C
• InChI: InChI=1S/C15H27N5O6/c1-6(16)11(21)17-7(2)12(22)18-8(3)13(23)19-9(4)14(24)20-10(5)15(25)26/h6-10H,16H2,1-5H3,(H,17,21)(H,18,22)(H,19,23)(H,20,24)(H,25,26)
• InChIKey: XXAUOPDVAKGRPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10183-34-3
• MDL Number: MFCD00080980
• PubChem SID: 24890932; 162227363
• PubChem CID: 4079599

CALCULATED PROPERTIES

• Acid pKa: 3.5617054
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -4.9902053
• LogD (pH = 7.4): -5.061388
• Log P: -4.9896684
• Molar Refractivity: 89.6869 cm^3
• Polarizability: 35.45325 Å^3
• Polar Surface Area: 179.72 Å^2
• Rotatable Bonds: 9
• 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

DETAILS

Sigma Aldrich - A5025

Amino Acid Sequence
Ala-Ala-Ala-Ala-Ala