2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoic acid

C6H12N2O5S — CID 20769653

IUPAC2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoic acid
SMILESCNC(=O)CC(NS(C)(=O)=O)C(=O)O
InChIInChI=1S/C6H12N2O5S/c1-7-5(9)3-4(6(10)11)8-14(2,12)13/h4,8H,3H2,1-2H3,(H,7,9)(H,10,11)
InChIKeyUWNUMIPFGKHTCW-UHFFFAOYSA-N
MW224.24 g/mol
LogP-1.88
Rot. Bonds5

About 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoic acid

2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoic acid (PubChem CID 20769653) has the molecular formula C6H12N2O5S and a molecular weight of 224.24 g/mol. Its IUPAC name is 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoic acid
PubChem CID20769653
Molecular FormulaC6H12N2O5S
Molecular Weight224.24 g/mol
Exact Mass224.05
IUPAC Name2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoic acid
SMILESCNC(=O)CC(NS(C)(=O)=O)C(=O)O
InChIInChI=1S/C6H12N2O5S/c1-7-5(9)3-4(6(10)11)8-14(2,12)13/h4,8H,3H2,1-2H3,(H,7,9)(H,10,11)
InChIKeyUWNUMIPFGKHTCW-UHFFFAOYSA-N
XLogP-1.88
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 5-1.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-Methyl-L-asparagine
CID 100393
(R)-2-amino-4-(methylamino)-4-oxobutanoic acid
CID 13142168
2-Amino-N-methyl-succinamic acid
CID 325695
2-Amino-4-oxo-4-(2-sulfoethylamino)butanoic acid
CID 14186157
(2S)-2-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid
CID 14186158
4-Amino-2-(methanesulfonamido)-4-oxo-butanoic acid
CID 16770350
Sodium 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoate
CID 20769652
2-[3-(Methanesulfonamido)propanoylamino]butanedioic acid
CID 20769672
4-(1,4-Dihydroxybutan-2-ylamino)-2-(methanesulfonamido)-4-oxobutanoic acid
CID 20821759
(2S)-4-amino-2-(methanesulfonamido)-4-oxobutanoic acid
CID 29893355
(2R)-4-amino-2-(methanesulfonamido)-4-oxobutanoic acid
CID 29893358
(2S)-4-amino-2-(ethylsulfonylamino)-4-oxobutanoic acid
CID 29906165

Frequently Asked Questions

What is the IUPAC name of 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoic acid?
The IUPAC name of 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoic acid (CID 20769653) is 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoic acid is CNC(=O)CC(NS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoic acid?
The InChIKey is UWNUMIPFGKHTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O5S/c1-7-5(9)3-4(6(10)11)8-14(2,12)13/h4,8H,3H2,1-2H3,(H,7,9)(H,10,11).
What are the key properties of 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoic acid?
2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoic acid has a molecular weight of 224.24 g/mol, XLogP of -1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methanesulfonamido)-4-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 20769653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).