(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-carbamoylbutanamido]acetamido}-4-carboxybutanamido]-4-carboxybutanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-carboxypropanamido]hexanoic acid

• ChemBase ID: 155558
• Molecular Formular: C39H64N12O19
• Molecular Mass: 1004.99446
• Monoisotopic Mass: 1004.44106789
• SMILES: CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)N
• Canonical SMILES: NCCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C(C)C)N)CCC(=O)N)CCC(=O)O)CCC(=O)O)CO)CC(=O)N)CC(=O)O
• InChI: InChI=1S/C39H64N12O19/c1-17(2)31(43)38(68)47-18(6-9-25(41)53)32(62)44-15-27(55)45-19(7-10-28(56)57)33(63)46-20(8-11-29(58)59)34(64)51-24(16-52)37(67)49-22(13-26(42)54)35(65)50-23(14-30(60)61)36(66)48-21(39(69)70)5-3-4-12-40/h17-24,31,52H,3-16,40,43H2,1-2H3,(H2,41,53)(H2,42,54)(H,44,62)(H,45,55)(H,46,63)(H,47,68)(H,48,66)(H,49,67)(H,50,65)(H,51,64)(H,56,57)(H,58,59)(H,60,61)(H,69,70)/t18-,19-,20-,21-,22-,23-,24-,31-/m0/s1
• InChIKey: NIXBZDOQHRZFDR-OEWCNXHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-carbamoylbutanamido]acetamido}-4-carboxybutanamido]-4-carboxybutanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-carboxypropanamido]hexanoic acid
• IUPAC Traditional name: (2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-carbamoylbutanamido]acetamido}-4-carboxybutanamido]-4-carboxybutanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-carboxypropanamido]hexanoic acid
• Synonyms: Interleukin-1β Fragment 163-171 human

Database IDs

• CAS Number: 106021-96-9
• MDL Number: MFCD00076554
• PubChem SID: 162249696
• PubChem CID: 123872

CALCULATED PROPERTIES

• Acid pKa: 2.8958526
• H Acceptors: 21
• H Donor: 17
• LogD (pH = 5.5): -17.373354
• LogD (pH = 7.4): -20.712187
• Log P: -14.85968
• Molar Refractivity: 230.3205 cm^3
• Polarizability: 91.26731 Å^3
• Polar Surface Area: 540.45 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... IL1B(3553)

Product Information

• Purity: ≥97% (HPLC)
• Biological Source: synthetic
• Empirical Formula (Hill Notation): C39H64N12O19

DETAILS

Sigma Aldrich - I4638

Amino Acid Sequence
Val-Gln-Gly-Glu-Glu-Ser-Asn-Asp-Lys
Biochem/physiol Actions
T cell activator without the inflammatory properties of Interleukin-1.