4-[2-(methanesulfonamido)ethylcarbamoyl-methylamino]butanoic acid

C9H19N3O5S — CID 43546311

IUPAC4-[2-(methanesulfonamido)ethylcarbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)NCCNS(C)(=O)=O
InChIInChI=1S/C9H19N3O5S/c1-12(7-3-4-8(13)14)9(15)10-5-6-11-18(2,16)17/h11H,3-7H2,1-2H3,(H,10,15)(H,13,14)
InChIKeyDNZGNKRTPNCOFA-UHFFFAOYSA-N
MW281.33 g/mol
LogP-0.96
Rot. Bonds8

About 4-[2-(methanesulfonamido)ethylcarbamoyl-methylamino]butanoic acid

4-[2-(methanesulfonamido)ethylcarbamoyl-methylamino]butanoic acid (PubChem CID 43546311) has the molecular formula C9H19N3O5S and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-[2-(methanesulfonamido)ethylcarbamoyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(methanesulfonamido)ethylcarbamoyl-methylamino]butanoic acid
PubChem CID43546311
Molecular FormulaC9H19N3O5S
Molecular Weight281.33 g/mol
Exact Mass281.10
IUPAC Name4-[2-(methanesulfonamido)ethylcarbamoyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)NCCNS(C)(=O)=O
InChIInChI=1S/C9H19N3O5S/c1-12(7-3-4-8(13)14)9(15)10-5-6-11-18(2,16)17/h11H,3-7H2,1-2H3,(H,10,15)(H,13,14)
InChIKeyDNZGNKRTPNCOFA-UHFFFAOYSA-N
XLogP-0.96
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
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 4-[2-(methanesulfonamido)ethylcarbamoyl-methylamino]butanoic acid?
The IUPAC name of 4-[2-(methanesulfonamido)ethylcarbamoyl-methylamino]butanoic acid (CID 43546311) is 4-[2-(methanesulfonamido)ethylcarbamoyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[2-(methanesulfonamido)ethylcarbamoyl-methylamino]butanoic acid?
The canonical SMILES for 4-[2-(methanesulfonamido)ethylcarbamoyl-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)NCCNS(C)(=O)=O.
What is the InChIKey of 4-[2-(methanesulfonamido)ethylcarbamoyl-methylamino]butanoic acid?
The InChIKey is DNZGNKRTPNCOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O5S/c1-12(7-3-4-8(13)14)9(15)10-5-6-11-18(2,16)17/h11H,3-7H2,1-2H3,(H,10,15)(H,13,14).
What are the key properties of 4-[2-(methanesulfonamido)ethylcarbamoyl-methylamino]butanoic acid?
4-[2-(methanesulfonamido)ethylcarbamoyl-methylamino]butanoic acid has a molecular weight of 281.33 g/mol, XLogP of -0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methanesulfonamido)ethylcarbamoyl-methylamino]butanoic acid is sourced from PubChem (CID 43546311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).