2-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid

C8H17N3O5S — CID 61200747

IUPAC2-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid
SMILESCCC(NC(=O)NCCNS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H17N3O5S/c1-3-6(7(12)13)11-8(14)9-4-5-10-17(2,15)16/h6,10H,3-5H2,1-2H3,(H,12,13)(H2,9,11,14)
InChIKeyJKFJSCLCUBQVRT-UHFFFAOYSA-N
MW267.31 g/mol
LogP-1.30
Rot. Bonds7

About 2-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid

2-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid (PubChem CID 61200747) has the molecular formula C8H17N3O5S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid
PubChem CID61200747
Molecular FormulaC8H17N3O5S
Molecular Weight267.31 g/mol
Exact Mass267.09
IUPAC Name2-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid
SMILESCCC(NC(=O)NCCNS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H17N3O5S/c1-3-6(7(12)13)11-8(14)9-4-5-10-17(2,15)16/h6,10H,3-5H2,1-2H3,(H,12,13)(H2,9,11,14)
InChIKeyJKFJSCLCUBQVRT-UHFFFAOYSA-N
XLogP-1.30
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 2-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 2-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid (CID 61200747) is 2-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid is CCC(NC(=O)NCCNS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid?
The InChIKey is JKFJSCLCUBQVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O5S/c1-3-6(7(12)13)11-8(14)9-4-5-10-17(2,15)16/h6,10H,3-5H2,1-2H3,(H,12,13)(H2,9,11,14).
What are the key properties of 2-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid?
2-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid has a molecular weight of 267.31 g/mol, XLogP of -1.30, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 61200747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).