[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate

C21H25NO4S — CID 8551432

IUPAC[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCCC[C@H](NC(=O)COC(=O)CSc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C21H25NO4S/c1-3-7-19(16-8-5-4-6-9-16)22-20(23)14-26-21(24)15-27-18-12-10-17(25-2)11-13-18/h4-6,8-13,19H,3,7,14-15H2,1-2H3,(H,22,23)/t19-/m0/s1
InChIKeyRFGGKQCJMZIECZ-IBGZPJMESA-N
MW387.50 g/mol
LogP3.99
Rot. Bonds10

About [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate (PubChem CID 8551432) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
PubChem CID8551432
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCCC[C@H](NC(=O)COC(=O)CSc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C21H25NO4S/c1-3-7-19(16-8-5-4-6-9-16)22-20(23)14-26-21(24)15-27-18-12-10-17(25-2)11-13-18/h4-6,8-13,19H,3,7,14-15H2,1-2H3,(H,22,23)/t19-/m0/s1
InChIKeyRFGGKQCJMZIECZ-IBGZPJMESA-N
XLogP3.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7523022
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 9484446
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7522936
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8550911
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8550220
2-(4-methoxyphenyl)sulfanyl-N-(1-phenylbutyl)propanamide
CID 60518630
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-fluoro-4-methoxybenzoate
CID 7491086
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-phenylsulfanylacetamide
CID 28958195
2-(4-bromophenyl)sulfanyl-N-(1-phenylbutyl)acetamide
CID 18290915
[2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate
CID 55365140
1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 7522196

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate (CID 8551432) is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate is CCC[C@H](NC(=O)COC(=O)CSc1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The InChIKey is RFGGKQCJMZIECZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25NO4S/c1-3-7-19(16-8-5-4-6-9-16)22-20(23)14-26-21(24)15-27-18-12-10-17(25-2)11-13-18/h4-6,8-13,19H,3,7,14-15H2,1-2H3,(H,22,23)/t19-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate?
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate has a molecular weight of 387.50 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate is sourced from PubChem (CID 8551432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).