2-(2-{4-carboxy-2-[4-carboxy-2-(2,6-diaminohexanamido)butanamido]butanamido}propanamido)pentanedioic acid

• ChemBase ID: 133787
• Molecular Formular: C24H40N6O12
• Molecular Mass: 604.6074
• Monoisotopic Mass: 604.27042075
• SMILES: CC(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)N
• InChI: InChI=1S/C24H40N6O12/c1-12(20(37)30-16(24(41)42)7-10-19(35)36)27-22(39)14(5-8-17(31)32)29-23(40)15(6-9-18(33)34)28-21(38)13(26)4-2-3-11-25/h12-16H,2-11,25-26H2,1H3,(H,27,39)(H,28,38)(H,29,40)(H,30,37)(H,31,32)(H,33,34)(H,35,36)(H,41,42)
• InChIKey: JXJLTZQPTPRSOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{4-carboxy-2-[4-carboxy-2-(2,6-diaminohexanamido)butanamido]butanamido}propanamido)pentanedioic acid
• IUPAC Traditional name: 2-(2-{4-carboxy-2-[4-carboxy-2-(2,6-diaminohexanamido)butanamido]butanamido}propanamido)pentanedioic acid
• Synonyms: [Lys23]-Thymosin α1 fragment 23-27; Lys-Glu-Glu-Ala-Glu

Database IDs

• CAS Number: 100929-96-2
• MDL Number: MFCD00133516
• PubChem SID: 162228064; 24896353
• PubChem CID: 5219693

CALCULATED PROPERTIES

• Acid pKa: 2.8741207
• H Acceptors: 14
• H Donor: 10
• LogD (pH = 5.5): -11.457545
• LogD (pH = 7.4): -14.863378
• Log P: -9.018629
• Molar Refractivity: 139.3703 cm^3
• Polarizability: 55.37514 Å^3
• Polar Surface Area: 317.64 Å^2
• Rotatable Bonds: 22
• 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% (HPLC)