[(2S)-3-[2-[2-[[(2S)-3-acetyloxy-2-aminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid

C16H27F3N4O8S2 — CID 24843233

IUPAC[(2S)-3-[2-[2-[[(2S)-3-acetyloxy-2-aminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)OC[C@H](N)C(=O)NCCSSCCNC(=O)[C@@H](N)COC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H26N4O6S2.C2HF3O2/c1-9(19)23-7-11(15)13(21)17-3-5-25-26-6-4-18-14(22)12(16)8-24-10(2)20;3-2(4,5)1(6)7/h11-12H,3-8,15-16H2,1-2H3,(H,17,21)(H,18,22);(H,6,7)/t11-,12-;/m0./s1
InChIKeyKEHCGXGUZUCIKO-FXMYHANSSA-N
MW524.54 g/mol
LogP-0.99
Rot. Bonds13

About [(2S)-3-[2-[2-[[(2S)-3-acetyloxy-2-aminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid

[(2S)-3-[2-[2-[[(2S)-3-acetyloxy-2-aminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid (PubChem CID 24843233) has the molecular formula C16H27F3N4O8S2 and a molecular weight of 524.54 g/mol. Its IUPAC name is [(2S)-3-[2-[2-[[(2S)-3-acetyloxy-2-aminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S)-3-[2-[2-[[(2S)-3-acetyloxy-2-aminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid
PubChem CID24843233
Molecular FormulaC16H27F3N4O8S2
Molecular Weight524.54 g/mol
Exact Mass524.12
IUPAC Name[(2S)-3-[2-[2-[[(2S)-3-acetyloxy-2-aminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)OC[C@H](N)C(=O)NCCSSCCNC(=O)[C@@H](N)COC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H26N4O6S2.C2HF3O2/c1-9(19)23-7-11(15)13(21)17-3-5-25-26-6-4-18-14(22)12(16)8-24-10(2)20;3-2(4,5)1(6)7/h11-12H,3-8,15-16H2,1-2H3,(H,17,21)(H,18,22);(H,6,7)/t11-,12-;/m0./s1
InChIKeyKEHCGXGUZUCIKO-FXMYHANSSA-N
XLogP-0.99
TPSA200.14 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze [(2S)-3-[2-[2-[[(2S)-3-acetyloxy-2-aminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide
CID 10388888
3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166331110
(2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide
CID 18631474
(2S)-3-acetyloxy-2-aminopropanoic acid
CID 88545588
3-acetyloxy-2-[(3-acetyloxy-2-aminopropanoyl)amino]propanoic acid
CID 16718065
(2R)-2-amino-N-(2-hydroxyethyl)propanamide;2,2,2-trifluoroacetic acid
CID 86677924
4-[(2,4-diamino-4-oxobutanoyl)amino]-2,2-dimethylbutanoic acid;2,2,2-trifluoroacetic acid
CID 146381718
2-amino-N-ethyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 70927054
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
2-amino-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-methoxypropanamide
CID 120983883
(2,3-diamino-3-oxopropyl) acetate
CID 130975644
[3-[2-[[2-amino-3-(2,3-diacetyloxypropylsulfanyl)propanoyl]amino]ethoxy]-1,1-difluoropropyl]phosphonic acid
CID 123581187

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[2-[2-[[(2S)-3-acetyloxy-2-aminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S)-3-[2-[2-[[(2S)-3-acetyloxy-2-aminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid (CID 24843233) is [(2S)-3-[2-[2-[[(2S)-3-acetyloxy-2-aminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S)-3-[2-[2-[[(2S)-3-acetyloxy-2-aminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S)-3-[2-[2-[[(2S)-3-acetyloxy-2-aminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid is CC(=O)OC[C@H](N)C(=O)NCCSSCCNC(=O)[C@@H](N)COC(C)=O.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S)-3-[2-[2-[[(2S)-3-acetyloxy-2-aminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid?
The InChIKey is KEHCGXGUZUCIKO-FXMYHANSSA-N. The full InChI is InChI=1S/C14H26N4O6S2.C2HF3O2/c1-9(19)23-7-11(15)13(21)17-3-5-25-26-6-4-18-14(22)12(16)8-24-10(2)20;3-2(4,5)1(6)7/h11-12H,3-8,15-16H2,1-2H3,(H,17,21)(H,18,22);(H,6,7)/t11-,12-;/m0./s1.
What are the key properties of [(2S)-3-[2-[2-[[(2S)-3-acetyloxy-2-aminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid?
[(2S)-3-[2-[2-[[(2S)-3-acetyloxy-2-aminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid has a molecular weight of 524.54 g/mol, XLogP of -0.99, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[2-[2-[[(2S)-3-acetyloxy-2-aminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-amino-3-oxopropyl] acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24843233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).