(3S)-3-[(2S)-6-amino-2-[(2S)-2-amino-5-carbamimidamidopentanamido]hexanamido]-3-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}propanoic acid

• ChemBase ID: 155234
• Molecular Formular: C30H49N9O9
• Molecular Mass: 679.76496
• Monoisotopic Mass: 679.36532419
• SMILES: CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)N
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)C(C)C)CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)N
• InChI: InChI=1S/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)/t19-,20-,21-,22-,24-/m0/s1
• InChIKey: PSWFFKRAVBDQEG-YGQNSOCVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[(2S)-6-amino-2-[(2S)-2-amino-5-carbamimidamidopentanamido]hexanamido]-3-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}propanoic acid
• IUPAC Traditional name: (3S)-3-[(2S)-6-amino-2-[(2S)-2-amino-5-carbamimidamidopentanamido]hexanamido]-3-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}propanoic acid
• Synonyms: Arg-Lys-Asp-Val-Tyr; Thymopentin

Database IDs

• CAS Number: 69558-55-0
• MDL Number: MFCD00214200
• PubChem SID: 162249372
• PubChem CID: 451417

CALCULATED PROPERTIES

• Acid pKa: 3.2045038
• H Acceptors: 14
• H Donor: 12
• LogD (pH = 5.5): -8.283952
• LogD (pH = 7.4): -6.6001086
• Log P: -6.2416453
• Molar Refractivity: 182.0558 cm^3
• Polarizability: 67.26136 Å^3
• Polar Surface Area: 325.17 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)
• Empirical Formula (Hill Notation): C30H49N9O9

DETAILS

Sigma Aldrich - T8806

Amino Acid Sequence
Arg-Lys-Asp-Val-Tyr
Other Notes
Thymopoietin pentapeptide