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

C8H17N3O5S — CID 61201117

IUPAC4-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid
SMILESCS(=O)(=O)NCCNC(=O)NCCCC(=O)O
InChIInChI=1S/C8H17N3O5S/c1-17(15,16)11-6-5-10-8(14)9-4-2-3-7(12)13/h11H,2-6H2,1H3,(H,12,13)(H2,9,10,14)
InChIKeyJOLLHCFJBHBYHY-UHFFFAOYSA-N
MW267.31 g/mol
LogP-1.30
Rot. Bonds8

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

4-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid (PubChem CID 61201117) has the molecular formula C8H17N3O5S and a molecular weight of 267.31 g/mol. Its IUPAC name is 4-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid
PubChem CID61201117
Molecular FormulaC8H17N3O5S
Molecular Weight267.31 g/mol
Exact Mass267.09
IUPAC Name4-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid
SMILESCS(=O)(=O)NCCNC(=O)NCCCC(=O)O
InChIInChI=1S/C8H17N3O5S/c1-17(15,16)11-6-5-10-8(14)9-4-2-3-7(12)13/h11H,2-6H2,1H3,(H,12,13)(H2,9,10,14)
InChIKeyJOLLHCFJBHBYHY-UHFFFAOYSA-N
XLogP-1.30
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
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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Related Compounds

CID 43545963
CID 43545963
CID 43546283
CID 43546283
CID 43546311
CID 43546311
CID 43552616
CID 43552616
CID 54935276
CID 54935276
CID 55150083
CID 55150083
CID 55257891
CID 55257891
CID 61200747
CID 61200747
CID 61200756
CID 61200756
CID 61200932
CID 61200932
CID 61201303
CID 61201303
CID 61201867
CID 61201867

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid (CID 61201117) is 4-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid is CS(=O)(=O)NCCNC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid?
The InChIKey is JOLLHCFJBHBYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O5S/c1-17(15,16)11-6-5-10-8(14)9-4-2-3-7(12)13/h11H,2-6H2,1H3,(H,12,13)(H2,9,10,14).
What are the key properties of 4-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid?
4-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid has a molecular weight of 267.31 g/mol, XLogP of -1.30, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methanesulfonamido)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 61201117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).