2-[(4-acetamidophenyl)sulfonylamino]-4-methylpentanoic acid

C14H20N2O5S — CID 3139796

IUPAC2-[(4-acetamidophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C14H20N2O5S/c1-9(2)8-13(14(18)19)16-22(20,21)12-6-4-11(5-7-12)15-10(3)17/h4-7,9,13,16H,8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyPMYKMOSLSQSYOI-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.42
Rot. Bonds7

About 2-[(4-acetamidophenyl)sulfonylamino]-4-methylpentanoic acid

2-[(4-acetamidophenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 3139796) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID3139796
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name2-[(4-acetamidophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C14H20N2O5S/c1-9(2)8-13(14(18)19)16-22(20,21)12-6-4-11(5-7-12)15-10(3)17/h4-7,9,13,16H,8H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyPMYKMOSLSQSYOI-UHFFFAOYSA-N
XLogP1.42
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonylamino]-4-methylpentanoic acid (CID 3139796) is 2-[(4-acetamidophenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonylamino]-4-methylpentanoic acid is CC(=O)Nc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)cc1.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is PMYKMOSLSQSYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-9(2)8-13(14(18)19)16-22(20,21)12-6-4-11(5-7-12)15-10(3)17/h4-7,9,13,16H,8H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 2-[(4-acetamidophenyl)sulfonylamino]-4-methylpentanoic acid?
2-[(4-acetamidophenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 328.39 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 3139796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).