2-acetamido-2-ethoxycarbonyl-5-[(4-methylphenyl)sulfonylamino]pentanoate

C17H23N2O7S- — CID 172880297

IUPAC2-acetamido-2-ethoxycarbonyl-5-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCCOC(=O)C(CCCNS(=O)(=O)c1ccc(C)cc1)(NC(C)=O)C(=O)[O-]
InChIInChI=1S/C17H24N2O7S/c1-4-26-16(23)17(15(21)22,19-13(3)20)10-5-11-18-27(24,25)14-8-6-12(2)7-9-14/h6-9,18H,4-5,10-11H2,1-3H3,(H,19,20)(H,21,22)/p-1
InChIKeyIGLZVJUTZFKHFM-UHFFFAOYSA-M
MW399.45 g/mol
LogP-0.76
Rot. Bonds10

About 2-acetamido-2-ethoxycarbonyl-5-[(4-methylphenyl)sulfonylamino]pentanoate

2-acetamido-2-ethoxycarbonyl-5-[(4-methylphenyl)sulfonylamino]pentanoate (PubChem CID 172880297) has the molecular formula C17H23N2O7S- and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-acetamido-2-ethoxycarbonyl-5-[(4-methylphenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Name2-acetamido-2-ethoxycarbonyl-5-[(4-methylphenyl)sulfonylamino]pentanoate
PubChem CID172880297
Molecular FormulaC17H23N2O7S-
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC Name2-acetamido-2-ethoxycarbonyl-5-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCCOC(=O)C(CCCNS(=O)(=O)c1ccc(C)cc1)(NC(C)=O)C(=O)[O-]
InChIInChI=1S/C17H24N2O7S/c1-4-26-16(23)17(15(21)22,19-13(3)20)10-5-11-18-27(24,25)14-8-6-12(2)7-9-14/h6-9,18H,4-5,10-11H2,1-3H3,(H,19,20)(H,21,22)/p-1
InChIKeyIGLZVJUTZFKHFM-UHFFFAOYSA-M
XLogP-0.76
TPSA141.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-ethoxycarbonyl-5-[(4-methylphenyl)sulfonylamino]pentanoate?
The IUPAC name of 2-acetamido-2-ethoxycarbonyl-5-[(4-methylphenyl)sulfonylamino]pentanoate (CID 172880297) is 2-acetamido-2-ethoxycarbonyl-5-[(4-methylphenyl)sulfonylamino]pentanoate.
What is the SMILES notation for 2-acetamido-2-ethoxycarbonyl-5-[(4-methylphenyl)sulfonylamino]pentanoate?
The canonical SMILES for 2-acetamido-2-ethoxycarbonyl-5-[(4-methylphenyl)sulfonylamino]pentanoate is CCOC(=O)C(CCCNS(=O)(=O)c1ccc(C)cc1)(NC(C)=O)C(=O)[O-].
What is the InChIKey of 2-acetamido-2-ethoxycarbonyl-5-[(4-methylphenyl)sulfonylamino]pentanoate?
The InChIKey is IGLZVJUTZFKHFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24N2O7S/c1-4-26-16(23)17(15(21)22,19-13(3)20)10-5-11-18-27(24,25)14-8-6-12(2)7-9-14/h6-9,18H,4-5,10-11H2,1-3H3,(H,19,20)(H,21,22)/p-1.
What are the key properties of 2-acetamido-2-ethoxycarbonyl-5-[(4-methylphenyl)sulfonylamino]pentanoate?
2-acetamido-2-ethoxycarbonyl-5-[(4-methylphenyl)sulfonylamino]pentanoate has a molecular weight of 399.45 g/mol, XLogP of -0.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-ethoxycarbonyl-5-[(4-methylphenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 172880297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).