(2S)-2-[[2-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]butanoic acid

C20H21F3N2O5S — CID 59233467

IUPAC(2S)-2-[[2-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]butanoic acid
SMILESCCc1cc(C(=O)c2ccc(OC(F)(F)F)cc2)c(NC(=O)CN[C@@H](CC)C(=O)O)s1
InChIInChI=1S/C20H21F3N2O5S/c1-3-13-9-14(17(27)11-5-7-12(8-6-11)30-20(21,22)23)18(31-13)25-16(26)10-24-15(4-2)19(28)29/h5-9,15,24H,3-4,10H2,1-2H3,(H,25,26)(H,28,29)/t15-/m0/s1
InChIKeyWRWFGYKCPFWTCX-HNNXBMFYSA-N
MW458.46 g/mol
LogP3.83
Rot. Bonds10

About (2S)-2-[[2-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]butanoic acid

(2S)-2-[[2-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]butanoic acid (PubChem CID 59233467) has the molecular formula C20H21F3N2O5S and a molecular weight of 458.46 g/mol. Its IUPAC name is (2S)-2-[[2-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]butanoic acid
PubChem CID59233467
Molecular FormulaC20H21F3N2O5S
Molecular Weight458.46 g/mol
Exact Mass458.11
IUPAC Name(2S)-2-[[2-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]butanoic acid
SMILESCCc1cc(C(=O)c2ccc(OC(F)(F)F)cc2)c(NC(=O)CN[C@@H](CC)C(=O)O)s1
InChIInChI=1S/C20H21F3N2O5S/c1-3-13-9-14(17(27)11-5-7-12(8-6-11)30-20(21,22)23)18(31-13)25-16(26)10-24-15(4-2)19(28)29/h5-9,15,24H,3-4,10H2,1-2H3,(H,25,26)(H,28,29)/t15-/m0/s1
InChIKeyWRWFGYKCPFWTCX-HNNXBMFYSA-N
XLogP3.83
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]butanoic acid with MolForge

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Related Compounds

2-[1-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 59233523
2-[4-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-4-oxobutyl]sulfanylacetic acid
CID 69186188
2-[2-[[5-ethyl-3-[3-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 59233522
2-[[1-[[3-(4-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-1-oxopropan-2-yl]-methylamino]acetic acid;2-[[2-[[5-chloro-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 159729110
N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-4-methoxybenzamide
CID 2814381
2-[2-[[3-(1-benzofuran-2-carbonyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;2-[4-[2-[[5-methyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenoxy]acetic acid
CID 158282692
5-ethyl-2-[[2-(4-ethylphenoxy)acetyl]amino]thiophene-3-carboxylic acid
CID 28858997
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647
N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-pyrrolidin-1-ium-1-ylacetamide
CID 7195031
ethyl 2-[[2-(4-acetylphenoxy)acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7763780
2-[2-[[5-ethyl-3-[4-[4-(fluoromethyl)phenyl]benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 69193124
methyl 5-ethyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1014668

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[2-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]butanoic acid (CID 59233467) is (2S)-2-[[2-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[2-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]butanoic acid is CCc1cc(C(=O)c2ccc(OC(F)(F)F)cc2)c(NC(=O)CN[C@@H](CC)C(=O)O)s1.
What is the InChIKey of (2S)-2-[[2-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]butanoic acid?
The InChIKey is WRWFGYKCPFWTCX-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21F3N2O5S/c1-3-13-9-14(17(27)11-5-7-12(8-6-11)30-20(21,22)23)18(31-13)25-16(26)10-24-15(4-2)19(28)29/h5-9,15,24H,3-4,10H2,1-2H3,(H,25,26)(H,28,29)/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]butanoic acid?
(2S)-2-[[2-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]butanoic acid has a molecular weight of 458.46 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 59233467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).