4-[methylsulfonyl(propan-2-yl)amino]butanoic acid

C8H17NO4S — CID 60828942

IUPAC4-[methylsulfonyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C8H17NO4S/c1-7(2)9(14(3,12)13)6-4-5-8(10)11/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyCXMXZRMVQJJCGL-UHFFFAOYSA-N
MW223.29 g/mol
LogP0.52
Rot. Bonds6

About 4-[methylsulfonyl(propan-2-yl)amino]butanoic acid

4-[methylsulfonyl(propan-2-yl)amino]butanoic acid (PubChem CID 60828942) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 4-[methylsulfonyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methylsulfonyl(propan-2-yl)amino]butanoic acid
PubChem CID60828942
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name4-[methylsulfonyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C8H17NO4S/c1-7(2)9(14(3,12)13)6-4-5-8(10)11/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyCXMXZRMVQJJCGL-UHFFFAOYSA-N
XLogP0.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[methylsulfonyl(propan-2-yl)amino]butanoic 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

4-[Propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid
CID 60828457
4-[Difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid
CID 60829785
4-[Propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid
CID 83067801
4-[Methyl(methylsulfonyl)amino]butanoic acid
CID 39239437
3-((3-Carboxypropyl)dimethylammonio)propane-1-sulfonate
CID 56969966
3-Carboxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 56969967
3-Carboxypropyl-dimethyl-(2-sulfoethyl)azanium
CID 89434832
2-[3-Carboxypropyl(dimethyl)azaniumyl]ethanesulfonate
CID 140741616
4-[Butyl(ethyl)sulfamoyl]butanoic acid
CID 28773927
4-(Dibutylsulfamoyl)butanoic acid
CID 28982447
4-[Ethyl(methylsulfonyl)amino]butanoic acid
CID 39242296
4-[Methyl(propylsulfonyl)amino]butanoic acid
CID 39245746

Frequently Asked Questions

What is the IUPAC name of 4-[methylsulfonyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[methylsulfonyl(propan-2-yl)amino]butanoic acid (CID 60828942) is 4-[methylsulfonyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[methylsulfonyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[methylsulfonyl(propan-2-yl)amino]butanoic acid is CC(C)N(CCCC(=O)O)S(C)(=O)=O.
What is the InChIKey of 4-[methylsulfonyl(propan-2-yl)amino]butanoic acid?
The InChIKey is CXMXZRMVQJJCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-7(2)9(14(3,12)13)6-4-5-8(10)11/h7H,4-6H2,1-3H3,(H,10,11).
What are the key properties of 4-[methylsulfonyl(propan-2-yl)amino]butanoic acid?
4-[methylsulfonyl(propan-2-yl)amino]butanoic acid has a molecular weight of 223.29 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methylsulfonyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 60828942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).