4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobutanoic acid

C8H15N3O6S — CID 43546283

IUPAC4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobutanoic acid
SMILESCS(=O)(=O)NCCNC(=O)NC(=O)CCC(=O)O
InChIInChI=1S/C8H15N3O6S/c1-18(16,17)10-5-4-9-8(15)11-6(12)2-3-7(13)14/h10H,2-5H2,1H3,(H,13,14)(H2,9,11,12,15)
InChIKeyMPAHQPUFLBNMAM-UHFFFAOYSA-N
MW281.29 g/mol
LogP-1.77
Rot. Bonds7

About 4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobutanoic acid

4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 43546283) has the molecular formula C8H15N3O6S and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobutanoic acid
PubChem CID43546283
Molecular FormulaC8H15N3O6S
Molecular Weight281.29 g/mol
Exact Mass281.07
IUPAC Name4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobutanoic acid
SMILESCS(=O)(=O)NCCNC(=O)NC(=O)CCC(=O)O
InChIInChI=1S/C8H15N3O6S/c1-18(16,17)10-5-4-9-8(15)11-6(12)2-3-7(13)14/h10H,2-5H2,1H3,(H,13,14)(H2,9,11,12,15)
InChIKeyMPAHQPUFLBNMAM-UHFFFAOYSA-N
XLogP-1.77
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 5-1.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobutanoic acid (CID 43546283) is 4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobutanoic acid is CS(=O)(=O)NCCNC(=O)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is MPAHQPUFLBNMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O6S/c1-18(16,17)10-5-4-9-8(15)11-6(12)2-3-7(13)14/h10H,2-5H2,1H3,(H,13,14)(H2,9,11,12,15).
What are the key properties of 4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobutanoic acid?
4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 281.29 g/mol, XLogP of -1.77, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methanesulfonamido)ethylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 43546283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).