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

C20H22FNO3S — CID 9484446

IUPAC[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESCCC[C@H](NC(=O)COC(=O)CSc1ccccc1F)c1ccccc1
InChIInChI=1S/C20H22FNO3S/c1-2-8-17(15-9-4-3-5-10-15)22-19(23)13-25-20(24)14-26-18-12-7-6-11-16(18)21/h3-7,9-12,17H,2,8,13-14H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeySGCMAQATONDOCA-KRWDZBQOSA-N
MW375.47 g/mol
LogP4.12
Rot. Bonds9

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

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 9484446) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2-fluorophenyl)sulfanylacetate
PubChem CID9484446
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESCCC[C@H](NC(=O)COC(=O)CSc1ccccc1F)c1ccccc1
InChIInChI=1S/C20H22FNO3S/c1-2-8-17(15-9-4-3-5-10-15)22-19(23)13-25-20(24)14-26-18-12-7-6-11-16(18)21/h3-7,9-12,17H,2,8,13-14H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeySGCMAQATONDOCA-KRWDZBQOSA-N
XLogP4.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8551432
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7523022
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7522936
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676122
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676481
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 9456378
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
CID 7594546
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676164
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(2-chlorophenoxy)acetate
CID 7519105
[2-oxo-2-(1-phenylbutylamino)ethyl] 2-(2-chlorophenoxy)acetate
CID 55366701
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-bromo-2-fluorobenzoate
CID 9388113
1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2-fluorophenyl)sulfanylacetate (CID 9484446) is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2-fluorophenyl)sulfanylacetate is CCC[C@H](NC(=O)COC(=O)CSc1ccccc1F)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is SGCMAQATONDOCA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-2-8-17(15-9-4-3-5-10-15)22-19(23)13-25-20(24)14-26-18-12-7-6-11-16(18)21/h3-7,9-12,17H,2,8,13-14H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2-fluorophenyl)sulfanylacetate?
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2-fluorophenyl)sulfanylacetate has a molecular weight of 375.47 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 9484446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).