[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-(thiophene-2-carbonylamino)benzoate

C19H21ClN2O4S — CID 7879659

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-(thiophene-2-carbonylamino)benzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1ccc(Cl)cc1NC(=O)c1cccs1
InChIInChI=1S/C19H21ClN2O4S/c1-11(2)12(3)21-17(23)10-26-19(25)14-7-6-13(20)9-15(14)22-18(24)16-5-4-8-27-16/h4-9,11-12H,10H2,1-3H3,(H,21,23)(H,22,24)/t12-/m0/s1
InChIKeyCPHDDYFBTHRUGM-LBPRGKRZSA-N
MW408.91 g/mol
LogP3.97
Rot. Bonds7

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-(thiophene-2-carbonylamino)benzoate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-(thiophene-2-carbonylamino)benzoate (PubChem CID 7879659) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-(thiophene-2-carbonylamino)benzoate
PubChem CID7879659
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-(thiophene-2-carbonylamino)benzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1ccc(Cl)cc1NC(=O)c1cccs1
InChIInChI=1S/C19H21ClN2O4S/c1-11(2)12(3)21-17(23)10-26-19(25)14-7-6-13(20)9-15(14)22-18(24)16-5-4-8-27-16/h4-9,11-12H,10H2,1-3H3,(H,21,23)(H,22,24)/t12-/m0/s1
InChIKeyCPHDDYFBTHRUGM-LBPRGKRZSA-N
XLogP3.97
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-(thiophene-2-carbonylamino)benzoate with MolForge

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 4-chloro-2-(thiophene-2-carbonylamino)benzoate
CID 7879705
(2-oxo-2-pyrrolidin-1-ylethyl) 4-chloro-2-(thiophene-2-carbonylamino)benzoate
CID 7879714
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620443
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2,4-dichlorobenzoate
CID 4858613
methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzoate
CID 5341379
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2640518
N-(5-chloro-2-methylphenyl)thiophene-2-carboxamide
CID 795521
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
CID 8624862
(2-amino-2-oxoethyl) 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2623709
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)benzoate
CID 55537612
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-amino-5-chlorobenzoate
CID 17395295
[2-(4-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556880

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-(thiophene-2-carbonylamino)benzoate (CID 7879659) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-(thiophene-2-carbonylamino)benzoate is CC(C)[C@H](C)NC(=O)COC(=O)c1ccc(Cl)cc1NC(=O)c1cccs1.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-(thiophene-2-carbonylamino)benzoate?
The InChIKey is CPHDDYFBTHRUGM-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-11(2)12(3)21-17(23)10-26-19(25)14-7-6-13(20)9-15(14)22-18(24)16-5-4-8-27-16/h4-9,11-12H,10H2,1-3H3,(H,21,23)(H,22,24)/t12-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-(thiophene-2-carbonylamino)benzoate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-(thiophene-2-carbonylamino)benzoate has a molecular weight of 408.91 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 7879659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).