[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate

C16H19ClN2O5S — CID 8848989

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
SMILESC#CCNC(=O)COC(=O)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(C)C
InChIInChI=1S/C16H19ClN2O5S/c1-4-8-18-14(20)10-24-16(21)15(11(2)3)19-25(22,23)13-7-5-6-12(17)9-13/h1,5-7,9,11,15,19H,8,10H2,2-3H3,(H,18,20)/t15-/m0/s1
InChIKeyGQGIFAGVSMXTHK-HNNXBMFYSA-N
MW386.86 g/mol
LogP0.94
Rot. Bonds8

About [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate

[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 8848989) has the molecular formula C16H19ClN2O5S and a molecular weight of 386.86 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID8848989
Molecular FormulaC16H19ClN2O5S
Molecular Weight386.86 g/mol
Exact Mass386.07
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
SMILESC#CCNC(=O)COC(=O)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(C)C
InChIInChI=1S/C16H19ClN2O5S/c1-4-8-18-14(20)10-24-16(21)15(11(2)3)19-25(22,23)13-7-5-6-12(17)9-13/h1,5-7,9,11,15,19H,8,10H2,2-3H3,(H,18,20)/t15-/m0/s1
InChIKeyGQGIFAGVSMXTHK-HNNXBMFYSA-N
XLogP0.94
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3-methylbutylamino)-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 8848963
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 8848991
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841962
benzyl (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573393
[(1S)-1-cyanoethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573426
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7573425
[2-oxo-2-(propylamino)ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 5026119
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 8848035
2-[(3-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43084241
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4040197
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 8848980
(2S)-2-[(3-chlorophenyl)sulfonylamino]-N-(3-methoxypropyl)-3-methylbutanamide
CID 24538514

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate (CID 8848989) is [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate is C#CCNC(=O)COC(=O)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(C)C.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is GQGIFAGVSMXTHK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19ClN2O5S/c1-4-8-18-14(20)10-24-16(21)15(11(2)3)19-25(22,23)13-7-5-6-12(17)9-13/h1,5-7,9,11,15,19H,8,10H2,2-3H3,(H,18,20)/t15-/m0/s1.
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 386.86 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3-chlorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 8848989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).