(3S)-3-amino-3-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}propanoic acid; acetic acid

• ChemBase ID: 156581
• Molecular Formular: C52H75N13O14
• Molecular Mass: 1106.2306
• Monoisotopic Mass: 1105.55564415
• 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)NC(=O)[C@H](CC(=O)O)N.CC(=O)O
• Canonical SMILES: CC(=O)O.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](NC(=O)[C@H](CC(=O)O)N)CCCNC(=N)N)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C50H71N13O12.C2H4O2/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66;1-2(3)4/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55);1H3,(H,3,4)/t28-,33-,34-,35-,36-,37-,38-,40-,41-;/m0./s1
• InChIKey: VBTZKFAHKJXHBA-PIONDTTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}propanoic acid; acetic acid
• IUPAC Traditional name: (3S)-3-amino-3-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-[(2S)-2-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}pyrrolidin-1-yl]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}butyl]carbamoyl}propanoic acid; acetic acid
• Synonyms: Hypertensin II; Angiotensin II human acetate salt; Angiotensin II human 乙酸盐

Database IDs

• CAS Number: 68521-88-0
• MDL Number: MFCD00133092
• Beilstein Number: 3929368
• PubChem SID: 162250718; 24846627
• PubChem CID: 172197

CALCULATED PROPERTIES

• Acid pKa: 3.1388934
• H Acceptors: 17
• H Donor: 14
• LogD (pH = 5.5): -5.5101066
• LogD (pH = 7.4): -4.8347397
• Log P: -4.8622704
• Molar Refractivity: 279.5365 cm^3
• Polarizability: 104.917175 Å^3
• Polar Surface Area: 406.34 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble25 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: ≥96.0% (HPCE)
• Impurities: ≤10% water
• Quality: synthetic
• Empirical Formula (Hill Notation): C50H71N13O12 · xC2H4O2

DETAILS

Sigma Aldrich - 10383

Amino Acid Sequence
Asp-Arg-Val-Tyr-Ile-His-Pro-Phe
Antibody Adsorbant
Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-OH · 2CH3COOH · H2O
Other Notes
The renin-angiotensin system, review1; Angiotensin II in the brain and pituitary, review2