2-{2-[2-(2-amino-3-carboxypropanamido)-3-carboxypropanamido]-3-carboxypropanamido}butanedioic acid

• ChemBase ID: 133368
• Molecular Formular: C16H22N4O13
• Molecular Mass: 478.36488
• Monoisotopic Mass: 478.11833678
• SMILES: C(C(C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)N)C(=O)O
• Canonical SMILES: OC(=O)CC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)O)CC(=O)O)NC(=O)C(CC(=O)O)N
• InChI: InChI=1S/C16H22N4O13/c17-5(1-9(21)22)13(29)18-6(2-10(23)24)14(30)19-7(3-11(25)26)15(31)20-8(16(32)33)4-12(27)28/h5-8H,1-4,17H2,(H,18,29)(H,19,30)(H,20,31)(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H,32,33)
• InChIKey: OZRFYUJEXYKQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-amino-3-carboxypropanamido)-3-carboxypropanamido]-3-carboxypropanamido}butanedioic acid
• IUPAC Traditional name: 2-{2-[2-(2-amino-3-carboxypropanamido)-3-carboxypropanamido]-3-carboxypropanamido}butanedioic acid
• Synonyms: Asp-Asp-Asp-Asp

Database IDs

• CAS Number: 145224-95-9
• MDL Number: MFCD00153916
• PubChem SID: 162227645; 24890867
• PubChem CID: 4432006

CALCULATED PROPERTIES

• Acid pKa: 2.6544263
• H Acceptors: 14
• H Donor: 9
• LogD (pH = 5.5): -13.597375
• LogD (pH = 7.4): -19.720518
• Log P: -7.375833
• Molar Refractivity: 96.5311 cm^3
• Polarizability: 38.820034 Å^3
• Polar Surface Area: 299.82 Å^2
• Rotatable Bonds: 15
• 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

Product Information

• Purity: ≥97% (TLC)

DETAILS

Sigma Aldrich - A4440

Amino Acid Sequence
Asp-Asp-Asp-Asp