[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate

C16H21N3O5S — CID 7653300

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)CNS(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C16H21N3O5S/c1-11(2)12(3)19-15(20)10-24-16(21)9-18-25(22,23)14-7-5-4-6-13(14)8-17/h4-7,11-12,18H,9-10H2,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyTUQGCIPYEHDHCN-LBPRGKRZSA-N
MW367.43 g/mol
LogP0.54
Rot. Bonds8

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate (PubChem CID 7653300) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
PubChem CID7653300
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)CNS(=O)(=O)c1ccccc1C#N
InChIInChI=1S/C16H21N3O5S/c1-11(2)12(3)19-15(20)10-24-16(21)9-18-25(22,23)14-7-5-4-6-13(14)8-17/h4-7,11-12,18H,9-10H2,1-3H3,(H,19,20)/t12-/m0/s1
InChIKeyTUQGCIPYEHDHCN-LBPRGKRZSA-N
XLogP0.54
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653528
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 26918184
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653370
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 9458294
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653231
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653278
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 2571060
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653296
(2-oxo-2-piperidin-1-ylethyl) 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653662
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653227
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8702055
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234482

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate (CID 7653300) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate is CC(C)[C@H](C)NC(=O)COC(=O)CNS(=O)(=O)c1ccccc1C#N.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate?
The InChIKey is TUQGCIPYEHDHCN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-11(2)12(3)19-15(20)10-24-16(21)9-18-25(22,23)14-7-5-4-6-13(14)8-17/h4-7,11-12,18H,9-10H2,1-3H3,(H,19,20)/t12-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate has a molecular weight of 367.43 g/mol, XLogP of 0.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate is sourced from PubChem (CID 7653300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).