3-[2-[(4-ethyl-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C13H17F3N2O6S2 — CID 167980877

IUPAC3-[2-[(4-ethyl-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCc1cnoc1C(=O)NCCSSCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16N2O4S2.C2HF3O2/c1-2-8-7-13-17-10(8)11(16)12-4-6-19-18-5-3-9(14)15;3-2(4,5)1(6)7/h7H,2-6H2,1H3,(H,12,16)(H,14,15);(H,6,7)
InChIKeyRSGMIKFUIHZUHQ-UHFFFAOYSA-N
MW418.42 g/mol
LogP2.46
Rot. Bonds9

About 3-[2-[(4-ethyl-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[(4-ethyl-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 167980877) has the molecular formula C13H17F3N2O6S2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-[2-[(4-ethyl-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[(4-ethyl-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID167980877
Molecular FormulaC13H17F3N2O6S2
Molecular Weight418.42 g/mol
Exact Mass418.05
IUPAC Name3-[2-[(4-ethyl-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCc1cnoc1C(=O)NCCSSCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H16N2O4S2.C2HF3O2/c1-2-8-7-13-17-10(8)11(16)12-4-6-19-18-5-3-9(14)15;3-2(4,5)1(6)7/h7H,2-6H2,1H3,(H,12,16)(H,14,15);(H,6,7)
InChIKeyRSGMIKFUIHZUHQ-UHFFFAOYSA-N
XLogP2.46
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-ethyl-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[(4-ethyl-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 167980877) is 3-[2-[(4-ethyl-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[(4-ethyl-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[(4-ethyl-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is CCc1cnoc1C(=O)NCCSSCCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[(4-ethyl-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RSGMIKFUIHZUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S2.C2HF3O2/c1-2-8-7-13-17-10(8)11(16)12-4-6-19-18-5-3-9(14)15;3-2(4,5)1(6)7/h7H,2-6H2,1H3,(H,12,16)(H,14,15);(H,6,7).
What are the key properties of 3-[2-[(4-ethyl-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[(4-ethyl-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 418.42 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-ethyl-1,2-oxazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167980877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).