[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate

C16H22N2O5S — CID 25163802

IUPAC[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)NC2CC2)cc1
InChIInChI=1S/C16H22N2O5S/c1-11-3-7-14(8-4-11)24(21,22)17-10-9-15(19)23-12(2)16(20)18-13-5-6-13/h3-4,7-8,12-13,17H,5-6,9-10H2,1-2H3,(H,18,20)
InChIKeyKYXUHZTWZGJWEK-UHFFFAOYSA-N
MW354.43 g/mol
LogP0.87
Rot. Bonds8

About [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate

[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 25163802) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID25163802
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)NC2CC2)cc1
InChIInChI=1S/C16H22N2O5S/c1-11-3-7-14(8-4-11)24(21,22)17-10-9-15(19)23-12(2)16(20)18-13-5-6-13/h3-4,7-8,12-13,17H,5-6,9-10H2,1-2H3,(H,18,20)
InChIKeyKYXUHZTWZGJWEK-UHFFFAOYSA-N
XLogP0.87
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate (CID 25163802) is [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)NC2CC2)cc1.
What is the InChIKey of [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is KYXUHZTWZGJWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-11-3-7-14(8-4-11)24(21,22)17-10-9-15(19)23-12(2)16(20)18-13-5-6-13/h3-4,7-8,12-13,17H,5-6,9-10H2,1-2H3,(H,18,20).
What are the key properties of [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 354.43 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 25163802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).