2-(carbamoylamino)-4-methylsulfonylbutanoic acid

C6H12N2O5S — CID 18073072

IUPAC2-(carbamoylamino)-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(N)=O)C(=O)O
InChIInChI=1S/C6H12N2O5S/c1-14(12,13)3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)
InChIKeyJNCIFOZYPLYMMC-UHFFFAOYSA-N
MW224.24 g/mol
LogP-1.46
Rot. Bonds5

About 2-(carbamoylamino)-4-methylsulfonylbutanoic acid

2-(carbamoylamino)-4-methylsulfonylbutanoic acid (PubChem CID 18073072) has the molecular formula C6H12N2O5S and a molecular weight of 224.24 g/mol. Its IUPAC name is 2-(carbamoylamino)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(carbamoylamino)-4-methylsulfonylbutanoic acid
PubChem CID18073072
Molecular FormulaC6H12N2O5S
Molecular Weight224.24 g/mol
Exact Mass224.05
IUPAC Name2-(carbamoylamino)-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(N)=O)C(=O)O
InChIInChI=1S/C6H12N2O5S/c1-14(12,13)3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)
InChIKeyJNCIFOZYPLYMMC-UHFFFAOYSA-N
XLogP-1.46
TPSA126.56 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 ≤ 5-1.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(carbamoylamino)-4-methylsulfonylbutanoic 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

2-[(2-amino-4-methylsulfonylbutanoyl)amino]pentanoic acid
CID 61161610
2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 61157970
4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid
CID 13048615
(2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid
CID 61144470
4-methylsulfonyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
CID 61169812
2-[(6-amino-2-methylheptanoyl)amino]-4-methylsulfonylbutanoic acid
CID 65292154
2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-4-methylsulfonylbutanoic acid
CID 107471749
2-(cyclopropylcarbamoylamino)-4-methylsulfonylbutanoic acid
CID 61188645
2-[bis(2-hydroxyethyl)carbamoylamino]-4-methylsulfonylbutanoic acid
CID 61233958
2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43098573
2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-4-methylsulfonylbutanoic acid
CID 61206494
2-[3-(ethylamino)propanoylamino]-4-methylsulfonylbutanoic acid
CID 55121147

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-(carbamoylamino)-4-methylsulfonylbutanoic acid (CID 18073072) is 2-(carbamoylamino)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-(carbamoylamino)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-(carbamoylamino)-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(NC(N)=O)C(=O)O.
What is the InChIKey of 2-(carbamoylamino)-4-methylsulfonylbutanoic acid?
The InChIKey is JNCIFOZYPLYMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O5S/c1-14(12,13)3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11).
What are the key properties of 2-(carbamoylamino)-4-methylsulfonylbutanoic acid?
2-(carbamoylamino)-4-methylsulfonylbutanoic acid has a molecular weight of 224.24 g/mol, XLogP of -1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 18073072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).