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

• ChemBase ID: 131958
• Molecular Formular: C33H55N9O11
• Molecular Mass: 753.8435
• Monoisotopic Mass: 753.40210363
• SMILES: CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)N.CC(=O)O
• Canonical SMILES: CC(=O)O.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)CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)N
• InChI: InChI=1S/C31H51N9O9.C2H4O2/c1-17(2)25(29(47)39-23(30(48)49)16-18-8-10-19(41)11-9-18)40-28(46)22(12-13-24(42)43)38-27(45)21(7-3-4-14-32)37-26(44)20(33)6-5-15-36-31(34)35;1-2(3)4/h8-11,17,20-23,25,41H,3-7,12-16,32-33H2,1-2H3,(H,37,44)(H,38,45)(H,39,47)(H,40,46)(H,42,43)(H,48,49)(H4,34,35,36);1H3,(H,3,4)/t20-,21-,22-,23-,25-;/m0./s1
• InChIKey: LVTBFNOBCJAFQW-VPPHCPGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-[(2S)-6-amino-2-[(2S)-2-amino-5-carbamimidamidopentanamido]hexanamido]-4-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}butanoic acid; acetic acid
• IUPAC Traditional name: (4S)-4-[(2S)-6-amino-2-[(2S)-2-amino-5-carbamimidamidopentanamido]hexanamido]-4-{[(1S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}butanoic acid; acetic acid
• Synonyms: SP-5; Splenin Fragment 32-36; Splenopentin; Arg-Lys-Glu-Val-Tyr acetate salt

Database IDs

• CAS Number: 105184-37-0
• MDL Number: MFCD00133108
• PubChem SID: 162226235
• PubChem CID: 71308500

CALCULATED PROPERTIES

• Acid pKa: 3.1953728
• H Acceptors: 14
• H Donor: 12
• LogD (pH = 5.5): -7.9955373
• LogD (pH = 7.4): -6.3114495
• Log P: -5.952981
• Molar Refractivity: 186.8108 cm^3
• Polarizability: 69.088326 Å^3
• Polar Surface Area: 325.17 Å^2
• Rotatable Bonds: 23
• 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

Pharmacology Properties

• Gene Information: mouse ... TAC1(281512)

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - A2042

Biochem/physiol Actions
Active fragment of bovine splenin.