4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]cyclopent-2-ene-1-carboxylic acid

C13H22N2O5S — CID 79192679

IUPAC4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESCC(C)CC(NS(C)(=O)=O)C(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C13H22N2O5S/c1-8(2)6-11(15-21(3,19)20)12(16)14-10-5-4-9(7-10)13(17)18/h4-5,8-11,15H,6-7H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyHZJCCMAYSYICID-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.10
Rot. Bonds7

About 4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]cyclopent-2-ene-1-carboxylic acid

4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79192679) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79192679
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESCC(C)CC(NS(C)(=O)=O)C(=O)NC1C=CC(C(=O)O)C1
InChIInChI=1S/C13H22N2O5S/c1-8(2)6-11(15-21(3,19)20)12(16)14-10-5-4-9(7-10)13(17)18/h4-5,8-11,15H,6-7H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyHZJCCMAYSYICID-UHFFFAOYSA-N
XLogP0.10
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]cyclopent-2-ene-1-carboxylic acid (CID 79192679) is 4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]cyclopent-2-ene-1-carboxylic acid is CC(C)CC(NS(C)(=O)=O)C(=O)NC1C=CC(C(=O)O)C1.
What is the InChIKey of 4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is HZJCCMAYSYICID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-8(2)6-11(15-21(3,19)20)12(16)14-10-5-4-9(7-10)13(17)18/h4-5,8-11,15H,6-7H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]cyclopent-2-ene-1-carboxylic acid?
4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79192679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).