3-[2-(methanesulfonamido)ethylamino]-3-oxopropanoic acid

C6H12N2O5S — CID 62230209

IUPAC3-[2-(methanesulfonamido)ethylamino]-3-oxopropanoic acid
SMILESCS(=O)(=O)NCCNC(=O)CC(=O)O
InChIInChI=1S/C6H12N2O5S/c1-14(12,13)8-3-2-7-5(9)4-6(10)11/h8H,2-4H2,1H3,(H,7,9)(H,10,11)
InChIKeyPZSQOHCYKRJXLJ-UHFFFAOYSA-N
MW224.24 g/mol
LogP-1.87
Rot. Bonds6

About 3-[2-(methanesulfonamido)ethylamino]-3-oxopropanoic acid

3-[2-(methanesulfonamido)ethylamino]-3-oxopropanoic acid (PubChem CID 62230209) has the molecular formula C6H12N2O5S and a molecular weight of 224.24 g/mol. Its IUPAC name is 3-[2-(methanesulfonamido)ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(methanesulfonamido)ethylamino]-3-oxopropanoic acid
PubChem CID62230209
Molecular FormulaC6H12N2O5S
Molecular Weight224.24 g/mol
Exact Mass224.05
IUPAC Name3-[2-(methanesulfonamido)ethylamino]-3-oxopropanoic acid
SMILESCS(=O)(=O)NCCNC(=O)CC(=O)O
InChIInChI=1S/C6H12N2O5S/c1-14(12,13)8-3-2-7-5(9)4-6(10)11/h8H,2-4H2,1H3,(H,7,9)(H,10,11)
InChIKeyPZSQOHCYKRJXLJ-UHFFFAOYSA-N
XLogP-1.87
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2-(methanesulfonamido)ethyl]-2-methoxyacetamide
CID 60729923
2-[1-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]cyclopentyl]acetic acid
CID 61071499
1-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43546068
2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid
CID 115923776
2-(1-aminocyclobutyl)-N-[2-(methanesulfonamido)ethyl]acetamide
CID 79851894
3-oxo-3-(2-sulfamoylethylamino)propanoic acid
CID 62230210
N-[3-(methanesulfonamido)propyl]-2-sulfanylacetamide
CID 106340083
N-[2-(methanesulfonamido)ethyl]but-2-enamide
CID 112727079
2-[cyclopropyl-[2-(methanesulfonamido)ethylcarbamoyl]amino]acetic acid
CID 54978578
3-chloro-N-[2-(methanesulfonamido)ethylcarbamoyl]propanamide
CID 43546318
3-hydroxy-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid
CID 61202621
2-[2-(methanesulfonamido)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976004

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methanesulfonamido)ethylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(methanesulfonamido)ethylamino]-3-oxopropanoic acid (CID 62230209) is 3-[2-(methanesulfonamido)ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(methanesulfonamido)ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(methanesulfonamido)ethylamino]-3-oxopropanoic acid is CS(=O)(=O)NCCNC(=O)CC(=O)O.
What is the InChIKey of 3-[2-(methanesulfonamido)ethylamino]-3-oxopropanoic acid?
The InChIKey is PZSQOHCYKRJXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O5S/c1-14(12,13)8-3-2-7-5(9)4-6(10)11/h8H,2-4H2,1H3,(H,7,9)(H,10,11).
What are the key properties of 3-[2-(methanesulfonamido)ethylamino]-3-oxopropanoic acid?
3-[2-(methanesulfonamido)ethylamino]-3-oxopropanoic acid has a molecular weight of 224.24 g/mol, XLogP of -1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methanesulfonamido)ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 62230209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).