[2-(cyclopentylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate

C18H25N3O6S — CID 3491776

IUPAC[2-(cyclopentylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)OCC(=O)NC2CCCC2)cc1
InChIInChI=1S/C18H25N3O6S/c1-12(18(24)27-11-17(23)20-14-5-3-4-6-14)21-28(25,26)16-9-7-15(8-10-16)19-13(2)22/h7-10,12,14,21H,3-6,11H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyBKYHYKJLQVJNJU-UHFFFAOYSA-N
MW411.48 g/mol
LogP0.91
Rot. Bonds8

About [2-(cyclopentylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate

[2-(cyclopentylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate (PubChem CID 3491776) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is [2-(cyclopentylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(cyclopentylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate
PubChem CID3491776
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Name[2-(cyclopentylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)OCC(=O)NC2CCCC2)cc1
InChIInChI=1S/C18H25N3O6S/c1-12(18(24)27-11-17(23)20-14-5-3-4-6-14)21-28(25,26)16-9-7-15(8-10-16)19-13(2)22/h7-10,12,14,21H,3-6,11H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyBKYHYKJLQVJNJU-UHFFFAOYSA-N
XLogP0.91
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(cyclopentylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate (CID 3491776) is [2-(cyclopentylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(cyclopentylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(cyclopentylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate is CC(=O)Nc1ccc(S(=O)(=O)NC(C)C(=O)OCC(=O)NC2CCCC2)cc1.
What is the InChIKey of [2-(cyclopentylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate?
The InChIKey is BKYHYKJLQVJNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-12(18(24)27-11-17(23)20-14-5-3-4-6-14)21-28(25,26)16-9-7-15(8-10-16)19-13(2)22/h7-10,12,14,21H,3-6,11H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of [2-(cyclopentylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate?
[2-(cyclopentylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate has a molecular weight of 411.48 g/mol, XLogP of 0.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 3491776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).