[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

C16H22ClN3O6S — CID 8841930

IUPAC[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCC[C@@H](C)NC(=O)NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3O6S/c1-4-10(2)18-16(23)19-14(21)9-26-15(22)11(3)20-27(24,25)13-7-5-12(17)6-8-13/h5-8,10-11,20H,4,9H2,1-3H3,(H2,18,19,21,23)/t10-,11+/m1/s1
InChIKeyNWRYJCNQACYJNP-MNOVXSKESA-N
MW419.89 g/mol
LogP1.17
Rot. Bonds8

About [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 8841930) has the molecular formula C16H22ClN3O6S and a molecular weight of 419.89 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
PubChem CID8841930
Molecular FormulaC16H22ClN3O6S
Molecular Weight419.89 g/mol
Exact Mass419.09
IUPAC Name[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCC[C@@H](C)NC(=O)NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3O6S/c1-4-10(2)18-16(23)19-14(21)9-26-15(22)11(3)20-27(24,25)13-7-5-12(17)6-8-13/h5-8,10-11,20H,4,9H2,1-3H3,(H2,18,19,21,23)/t10-,11+/m1/s1
InChIKeyNWRYJCNQACYJNP-MNOVXSKESA-N
XLogP1.17
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841863
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841947
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841754
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 26236779
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841962
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821289
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55321965
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(butan-2-ylsulfamoyl)benzoate
CID 46793607
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841972
N-[(2S)-butan-2-yl]-4-chlorobenzenesulfonamide
CID 965240
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 2448249
[2-(3-ethylanilino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927791

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (CID 8841930) is [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is CC[C@@H](C)NC(=O)NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is NWRYJCNQACYJNP-MNOVXSKESA-N. The full InChI is InChI=1S/C16H22ClN3O6S/c1-4-10(2)18-16(23)19-14(21)9-26-15(22)11(3)20-27(24,25)13-7-5-12(17)6-8-13/h5-8,10-11,20H,4,9H2,1-3H3,(H2,18,19,21,23)/t10-,11+/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 419.89 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 8841930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).