(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid trifluoroacetic acid hydrate

• ChemBase ID: 155850
• Molecular Formular: C48H69F3N12O12
• Molecular Mass: 1063.1298696
• Monoisotopic Mass: 1062.51100037
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)N.C(=O)(C(F)(F)F)O.O
• Canonical SMILES: OC(=O)C(F)(F)F.CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1nc[nH]c1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)N)Cc1ccc(cc1)O)C.O
• InChI: InChI=1S/C46H66N12O9.C2HF3O2.H2O/c1-5-27(4)38(57-40(61)33(21-29-15-17-31(59)18-16-29)53-42(63)37(26(2)3)56-39(60)32(47)13-9-19-51-46(48)49)43(64)54-34(23-30-24-50-25-52-30)44(65)58-20-10-14-36(58)41(62)55-35(45(66)67)22-28-11-7-6-8-12-28;3-2(4,5)1(6)7;/h6-8,11-12,15-18,24-27,32-38,59H,5,9-10,13-14,19-23,47H2,1-4H3,(H,50,52)(H,53,63)(H,54,64)(H,55,62)(H,56,60)(H,57,61)(H,66,67)(H4,48,49,51);(H,6,7);1H2/t27-,32-,33-,34-,35-,36-,37-,38-;;/m0../s1
• InChIKey: JEOAJMGVSAMVML-UFPGTABSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid trifluoroacetic acid hydrate
• IUPAC Traditional name: (2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid trifluoroacetic acid hydrate
• Synonyms: Des-Asp-1-Angiotensin II trifluoroacetate salt hydrate; Angiotensin III trifluoroacetate salt hydrate

Database IDs

• CAS Number: 12687-51-3(freebase)
• MDL Number: MFCD20264812
• Beilstein Number: 8385695
• PubChem SID: 162249988; 24846628
• PubChem CID: 71312229

CALCULATED PROPERTIES

• Acid pKa: 3.4296021
• H Acceptors: 14
• H Donor: 12
• LogD (pH = 5.5): -4.272457
• LogD (pH = 7.4): -1.8609444
• Log P: -1.4284699
• Molar Refractivity: 256.2037 cm^3
• Polarizability: 95.715546 Å^3
• Polar Surface Area: 339.94 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble1.0 mg/mL, clear, colorless

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: ≥98.0% (HPCE)
• Empirical Formula (Hill Notation): C46H66N12O9 · xC2HF3O2 · yH2O

DETAILS

Sigma Aldrich - 10385

Amino Acid Sequence
Arg-Val-Tyr-Ile-His-Pro-Phe
Antibody Adsorbant
Arg-Val-Tyr-Ile-His-Pro-Phe-OH.3CH3COOH.4H2O
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 10385.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.