[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

C15H18ClN3O6S — CID 8841947

IUPAC[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC(=O)NC1CC1
InChIInChI=1S/C15H18ClN3O6S/c1-9(19-26(23,24)12-6-2-10(16)3-7-12)14(21)25-8-13(20)18-15(22)17-11-4-5-11/h2-3,6-7,9,11,19H,4-5,8H2,1H3,(H2,17,18,20,22)/t9-/m0/s1
InChIKeyTXTFVVKXNZEORA-VIFPVBQESA-N
MW403.84 g/mol
LogP0.54
Rot. Bonds7

About [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 8841947) has the molecular formula C15H18ClN3O6S and a molecular weight of 403.84 g/mol. Its IUPAC name is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
PubChem CID8841947
Molecular FormulaC15H18ClN3O6S
Molecular Weight403.84 g/mol
Exact Mass403.06
IUPAC Name[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC(=O)NC1CC1
InChIInChI=1S/C15H18ClN3O6S/c1-9(19-26(23,24)12-6-2-10(16)3-7-12)14(21)25-8-13(20)18-15(22)17-11-4-5-11/h2-3,6-7,9,11,19H,4-5,8H2,1H3,(H2,17,18,20,22)/t9-/m0/s1
InChIKeyTXTFVVKXNZEORA-VIFPVBQESA-N
XLogP0.54
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323822
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841863
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841930
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841754
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 11934055
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841795
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849453
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 26236779
[2-(cycloheptylamino)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 40917950
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841962
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55321965
[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323906

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (CID 8841947) is [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)NC(=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is TXTFVVKXNZEORA-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18ClN3O6S/c1-9(19-26(23,24)12-6-2-10(16)3-7-12)14(21)25-8-13(20)18-15(22)17-11-4-5-11/h2-3,6-7,9,11,19H,4-5,8H2,1H3,(H2,17,18,20,22)/t9-/m0/s1.
What are the key properties of [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 403.84 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 8841947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).