3-amino-3-({1-[(1-{[1-({2-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]ethyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]ethyl}carbamoyl)propanoic acid

• ChemBase ID: 133924
• Molecular Formular: C35H56N8O9S
• Molecular Mass: 764.93234
• Monoisotopic Mass: 764.38909641
• SMILES: CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CCNC(=O)C(C(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CC(=O)O)N
• Canonical SMILES: CSCCC(C(=O)N)NC(=O)C(NC(=O)CCNC(=O)C(C(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(CC(=O)O)N)C)CC(C)C
• InChI: InChI=1S/C35H56N8O9S/c1-19(2)16-25(33(50)41-24(30(37)47)13-15-53-6)40-27(44)12-14-38-35(52)29(20(3)4)43-34(51)26(17-22-10-8-7-9-11-22)42-31(48)21(5)39-32(49)23(36)18-28(45)46/h7-11,19-21,23-26,29H,12-18,36H2,1-6H3,(H2,37,47)(H,38,52)(H,39,49)(H,40,44)(H,41,50)(H,42,48)(H,43,51)(H,45,46)
• InChIKey: AEABSNNHNNJKEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-({1-[(1-{[1-({2-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]ethyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]ethyl}carbamoyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-({1-[(1-{[1-({2-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]ethyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]ethyl}carbamoyl)propanoic acid
• Synonyms: Asp-Ala-Phe-Val-β-Ala-Leu-Met-NH2; [Ala5, β-Ala8]-α-Neurokinin Fragment 4-10

Database IDs

• CAS Number: 127633-71-0
• MDL Number: MFCD00133057
• PubChem SID: 162228201; 24897773
• PubChem CID: 3589107

CALCULATED PROPERTIES

• Acid pKa: 3.485993
• H Acceptors: 10
• H Donor: 9
• LogD (pH = 5.5): -3.3928452
• LogD (pH = 7.4): -3.4456651
• Log P: -3.392137
• Molar Refractivity: 196.7217 cm^3
• Polarizability: 77.45676 Å^3
• Polar Surface Area: 281.01 Å^2
• Rotatable Bonds: 24
• 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: human ... TAC1(6863)

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - N6144

Amino Acid Sequence
Asp-Ala-Phe-Val-β-Ala-Leu-Met-NH2
Biochem/physiol Actions
NK-2 tachykinin receptor agonist.