[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-acetamidobenzoate

C22H20N2O4S — CID 9016060

IUPAC[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)N[C@@H](c2ccccc2)c2cccs2)cc1
InChIInChI=1S/C22H20N2O4S/c1-15(25)23-18-11-9-17(10-12-18)22(27)28-14-20(26)24-21(19-8-5-13-29-19)16-6-3-2-4-7-16/h2-13,21H,14H2,1H3,(H,23,25)(H,24,26)/t21-/m0/s1
InChIKeyVNNJDKAUOVXSOY-NRFANRHFSA-N
MW408.48 g/mol
LogP3.77
Rot. Bonds7

About [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-acetamidobenzoate

[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-acetamidobenzoate (PubChem CID 9016060) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-acetamidobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-acetamidobenzoate
PubChem CID9016060
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCC(=O)N[C@@H](c2ccccc2)c2cccs2)cc1
InChIInChI=1S/C22H20N2O4S/c1-15(25)23-18-11-9-17(10-12-18)22(27)28-14-20(26)24-21(19-8-5-13-29-19)16-6-3-2-4-7-16/h2-13,21H,14H2,1H3,(H,23,25)(H,24,26)/t21-/m0/s1
InChIKeyVNNJDKAUOVXSOY-NRFANRHFSA-N
XLogP3.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-acetamidobenzoate with MolForge

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Related Compounds

[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamidobenzoate
CID 9491556
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-acetamidobenzoate
CID 7949746
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3,4-difluorobenzoate
CID 9490821
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-acetamidobenzoate
CID 7654320
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-fluoro-4-methoxybenzoate
CID 8540773
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 2,6-difluorobenzoate
CID 46828846
[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (2S)-2-phenylbutanoate
CID 9230022
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845501
2-ethoxy-N-[phenyl(thiophen-2-yl)methyl]acetamide
CID 60682552
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] (E)-but-2-enoate
CID 9081020
[2-oxo-2-(propan-2-ylamino)ethyl] 4-acetamidobenzoate
CID 7654146
[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 9019761

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-acetamidobenzoate?
The IUPAC name of [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-acetamidobenzoate (CID 9016060) is [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-acetamidobenzoate.
What is the SMILES notation for [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-acetamidobenzoate?
The canonical SMILES for [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCC(=O)N[C@@H](c2ccccc2)c2cccs2)cc1.
What is the InChIKey of [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-acetamidobenzoate?
The InChIKey is VNNJDKAUOVXSOY-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-15(25)23-18-11-9-17(10-12-18)22(27)28-14-20(26)24-21(19-8-5-13-29-19)16-6-3-2-4-7-16/h2-13,21H,14H2,1H3,(H,23,25)(H,24,26)/t21-/m0/s1.
What are the key properties of [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-acetamidobenzoate?
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-acetamidobenzoate has a molecular weight of 408.48 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 4-acetamidobenzoate is sourced from PubChem (CID 9016060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).