4-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid

C12H21N3O5S — CID 79191339

IUPAC4-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCC(C)(CNC(=O)NC1C=CC(C(=O)O)C1)NS(C)(=O)=O
InChIInChI=1S/C12H21N3O5S/c1-12(2,15-21(3,19)20)7-13-11(18)14-9-5-4-8(6-9)10(16)17/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)(H2,13,14,18)
InChIKeyODABRWQQDQKQCJ-UHFFFAOYSA-N
MW319.38 g/mol
LogP-0.36
Rot. Bonds6

About 4-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid

4-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 79191339) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is 4-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID79191339
Molecular FormulaC12H21N3O5S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name4-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCC(C)(CNC(=O)NC1C=CC(C(=O)O)C1)NS(C)(=O)=O
InChIInChI=1S/C12H21N3O5S/c1-12(2,15-21(3,19)20)7-13-11(18)14-9-5-4-8(6-9)10(16)17/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)(H2,13,14,18)
InChIKeyODABRWQQDQKQCJ-UHFFFAOYSA-N
XLogP-0.36
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
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)-2-methylpropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid (CID 79191339) is 4-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid is CC(C)(CNC(=O)NC1C=CC(C(=O)O)C1)NS(C)(=O)=O.
What is the InChIKey of 4-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is ODABRWQQDQKQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5S/c1-12(2,15-21(3,19)20)7-13-11(18)14-9-5-4-8(6-9)10(16)17/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)(H2,13,14,18).
What are the key properties of 4-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid?
4-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of -0.36, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(methanesulfonamido)-2-methylpropyl]carbamoylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79191339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).