3-[2-[[(1R,2R)-2-(5-bromothiophen-3-yl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

C15H17BrF3NO5S3 — CID 166424880

IUPAC3-[2-[[(1R,2R)-2-(5-bromothiophen-3-yl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)[C@@H]1C[C@H]1c1csc(Br)c1
InChIInChI=1S/C13H16BrNO3S3.C2HF3O2/c14-11-5-8(7-19-11)9-6-10(9)13(18)15-2-4-21-20-3-1-12(16)17;3-2(4,5)1(6)7/h5,7,9-10H,1-4,6H2,(H,15,18)(H,16,17);(H,6,7)/t9-,10+;/m0./s1
InChIKeyLHSJPZVPLUHDBK-BAUSSPIASA-N
MW524.40 g/mol
LogP4.22
Rot. Bonds9

About 3-[2-[[(1R,2R)-2-(5-bromothiophen-3-yl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-[[(1R,2R)-2-(5-bromothiophen-3-yl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166424880) has the molecular formula C15H17BrF3NO5S3 and a molecular weight of 524.40 g/mol. Its IUPAC name is 3-[2-[[(1R,2R)-2-(5-bromothiophen-3-yl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[[(1R,2R)-2-(5-bromothiophen-3-yl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166424880
Molecular FormulaC15H17BrF3NO5S3
Molecular Weight524.40 g/mol
Exact Mass522.94
IUPAC Name3-[2-[[(1R,2R)-2-(5-bromothiophen-3-yl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)[C@@H]1C[C@H]1c1csc(Br)c1
InChIInChI=1S/C13H16BrNO3S3.C2HF3O2/c14-11-5-8(7-19-11)9-6-10(9)13(18)15-2-4-21-20-3-1-12(16)17;3-2(4,5)1(6)7/h5,7,9-10H,1-4,6H2,(H,15,18)(H,16,17);(H,6,7)/t9-,10+;/m0./s1
InChIKeyLHSJPZVPLUHDBK-BAUSSPIASA-N
XLogP4.22
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.40
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]cyclopropane-1-carboxamide
CID 136584398
3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid
CID 166424912
3-[2-[(4-hydroxy-3,5-dimethylbenzoyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 167966827
3-[2-(spiro[3.5]nonane-7-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422489
2-[(5-bromothiophen-3-yl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975664
trans-(1R,2R)-2-(5-bromothiophen-3-yl)-N-(3-oxo-4-phenylbutan-2-yl)cyclopropane-1-carboxamide
CID 136584319
7-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]heptanoic acid
CID 119227195
4-[[2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 119352986
3-[2-(2-ethylbutanoylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166331110
3-[2-[[5-(difluoromethyl)pyridine-3-carbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166424852
3-[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]propanoic acid
CID 119176944
2-[2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]ethylsulfanyl]acetic acid
CID 119241986

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R,2R)-2-(5-bromothiophen-3-yl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[[(1R,2R)-2-(5-bromothiophen-3-yl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 166424880) is 3-[2-[[(1R,2R)-2-(5-bromothiophen-3-yl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[[(1R,2R)-2-(5-bromothiophen-3-yl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[[(1R,2R)-2-(5-bromothiophen-3-yl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCSSCCNC(=O)[C@@H]1C[C@H]1c1csc(Br)c1.
What is the InChIKey of 3-[2-[[(1R,2R)-2-(5-bromothiophen-3-yl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LHSJPZVPLUHDBK-BAUSSPIASA-N. The full InChI is InChI=1S/C13H16BrNO3S3.C2HF3O2/c14-11-5-8(7-19-11)9-6-10(9)13(18)15-2-4-21-20-3-1-12(16)17;3-2(4,5)1(6)7/h5,7,9-10H,1-4,6H2,(H,15,18)(H,16,17);(H,6,7)/t9-,10+;/m0./s1.
What are the key properties of 3-[2-[[(1R,2R)-2-(5-bromothiophen-3-yl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-[[(1R,2R)-2-(5-bromothiophen-3-yl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 524.40 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1R,2R)-2-(5-bromothiophen-3-yl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166424880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).