4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid

C8H14N2O6S — CID 104517415

IUPAC4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid
SMILESCC(C(=O)NC(CC(N)=O)C(=O)O)S(C)(=O)=O
InChIInChI=1S/C8H14N2O6S/c1-4(17(2,15)16)7(12)10-5(8(13)14)3-6(9)11/h4-5H,3H2,1-2H3,(H2,9,11)(H,10,12)(H,13,14)
InChIKeyBQIVWEDNOOOJRT-UHFFFAOYSA-N
MW266.27 g/mol
LogP-2.14
Rot. Bonds6

About 4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid

4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid (PubChem CID 104517415) has the molecular formula C8H14N2O6S and a molecular weight of 266.27 g/mol. Its IUPAC name is 4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid
PubChem CID104517415
Molecular FormulaC8H14N2O6S
Molecular Weight266.27 g/mol
Exact Mass266.06
IUPAC Name4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid
SMILESCC(C(=O)NC(CC(N)=O)C(=O)O)S(C)(=O)=O
InChIInChI=1S/C8H14N2O6S/c1-4(17(2,15)16)7(12)10-5(8(13)14)3-6(9)11/h4-5H,3H2,1-2H3,(H2,9,11)(H,10,12)(H,13,14)
InChIKeyBQIVWEDNOOOJRT-UHFFFAOYSA-N
XLogP-2.14
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 5-2.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104517781
4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 61156639
3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid
CID 104517760
4-amino-2-[[2-methyl-3-(methylamino)propanoyl]amino]-4-oxobutanoic acid
CID 79202743
(2R)-4-amino-2-(2-methoxypropanoylamino)-4-oxobutanoic acid
CID 107821565
(2S)-4-amino-2-[(3-amino-2-methylbutanoyl)amino]-4-oxobutanoic acid
CID 107824629
4-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 18218507
(2R)-4-amino-2-(2-methylpentanoylamino)-4-oxobutanoic acid
CID 107821489
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18233689
(2S)-4-amino-4-oxo-2-(propan-2-ylsulfonylamino)butanoic acid
CID 63715580
4-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18233436
4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 43357084

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid (CID 104517415) is 4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid is CC(C(=O)NC(CC(N)=O)C(=O)O)S(C)(=O)=O.
What is the InChIKey of 4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid?
The InChIKey is BQIVWEDNOOOJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O6S/c1-4(17(2,15)16)7(12)10-5(8(13)14)3-6(9)11/h4-5H,3H2,1-2H3,(H2,9,11)(H,10,12)(H,13,14).
What are the key properties of 4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid?
4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid has a molecular weight of 266.27 g/mol, XLogP of -2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 104517415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).