2-(2-{2-[2-(2-amino-3-methylbutanamido)-4-carboxybutanamido]-4-carboxybutanamido}propanamido)pentanedioic acid amine

• ChemBase ID: 104515
• Molecular Formular: C23H40N6O12
• Molecular Mass: 592.5967
• Monoisotopic Mass: 592.27042075
• SMILES: N.CC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)C)NC(=O)C(NC(=O)C(C(C)C)N)CCC(=O)O.N
• InChI: InChI=1S/C23H37N5O12.H3N/c1-10(2)18(24)22(38)27-13(5-8-16(31)32)21(37)26-12(4-7-15(29)30)20(36)25-11(3)19(35)28-14(23(39)40)6-9-17(33)34;/h10-14,18H,4-9,24H2,1-3H3,(H,25,36)(H,26,37)(H,27,38)(H,28,35)(H,29,30)(H,31,32)(H,33,34)(H,39,40);1H3
• InChIKey: LPMNLSKIHQMUEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[2-(2-amino-3-methylbutanamido)-4-carboxybutanamido]-4-carboxybutanamido}propanamido)pentanedioic acid amine
• IUPAC Traditional name: 2-(2-{2-[2-(2-amino-3-methylbutanamido)-4-carboxybutanamido]-4-carboxybutanamido}propanamido)pentanedioic acid amine
• Synonyms: VAL-GLU-GLU-ALA-GLU

Database IDs

• CAS Number: 100930-17-4
• PubChem SID: 162092746
• PubChem CID: 44134995

CALCULATED PROPERTIES

• Acid pKa: 2.978245
• H Acceptors: 13
• H Donor: 9
• LogD (pH = 5.5): -9.907415
• LogD (pH = 7.4): -14.849945
• Log P: -5.4579477
• Molar Refractivity: 131.0537 cm^3
• Polarizability: 52.03894 Å^3
• Polar Surface Area: 291.62 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 02156227

(Thymosin α₁ fragment 23-27)
Purity: 97%