4-[methyl(3-methylsulfonylpropanoyl)amino]butanoic acid

C9H17NO5S — CID 43172390

IUPAC4-[methyl(3-methylsulfonylpropanoyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H17NO5S/c1-10(6-3-4-9(12)13)8(11)5-7-16(2,14)15/h3-7H2,1-2H3,(H,12,13)
InChIKeyPFOYWKXXCXTYSV-UHFFFAOYSA-N
MW251.30 g/mol
LogP-0.26
Rot. Bonds7

About 4-[methyl(3-methylsulfonylpropanoyl)amino]butanoic acid

4-[methyl(3-methylsulfonylpropanoyl)amino]butanoic acid (PubChem CID 43172390) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is 4-[methyl(3-methylsulfonylpropanoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl(3-methylsulfonylpropanoyl)amino]butanoic acid
PubChem CID43172390
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name4-[methyl(3-methylsulfonylpropanoyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H17NO5S/c1-10(6-3-4-9(12)13)8(11)5-7-16(2,14)15/h3-7H2,1-2H3,(H,12,13)
InChIKeyPFOYWKXXCXTYSV-UHFFFAOYSA-N
XLogP-0.26
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Fluoro-1-(2-propylsulfonylacetyl)pyrrolidine-3-carboxylic acid
CID 119258439
3-[Carboxymethyl(4-methylsulfonylbutanoyl)amino]propanoic acid
CID 20769676
3-((3-Carboxypropyl)dimethylammonio)propane-1-sulfonate
CID 56969966
3-Carboxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 56969967
3-[Carboxymethyl(2-methylsulfonylbutanoyl)amino]propanoic acid
CID 58616085
3-Carboxypropyl-dimethyl-(2-sulfoethyl)azanium
CID 89434832
4-(Dimethylamino)-2-(3-methylbutylsulfonylmethyl)-4-oxobutanoic acid
CID 90883716
4-[Methyl-[2-(2-methylpropoxysulfonyl)ethyl]amino]-4-oxobutanoic acid
CID 139988976
2-[3-Carboxypropyl(dimethyl)azaniumyl]ethanesulfonate
CID 140741616
4-[3-Carboxypropyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoic acid
CID 172522254
4-[(1,1-Dioxothiolan-3-yl)-propylamino]-4-oxobutanoic acid
CID 3695198
4-[(1,1-Dioxothiolan-3-yl)-methylamino]butanoic acid
CID 20986231

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(3-methylsulfonylpropanoyl)amino]butanoic acid?
The IUPAC name of 4-[methyl(3-methylsulfonylpropanoyl)amino]butanoic acid (CID 43172390) is 4-[methyl(3-methylsulfonylpropanoyl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl(3-methylsulfonylpropanoyl)amino]butanoic acid?
The canonical SMILES for 4-[methyl(3-methylsulfonylpropanoyl)amino]butanoic acid is CN(CCCC(=O)O)C(=O)CCS(C)(=O)=O.
What is the InChIKey of 4-[methyl(3-methylsulfonylpropanoyl)amino]butanoic acid?
The InChIKey is PFOYWKXXCXTYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-10(6-3-4-9(12)13)8(11)5-7-16(2,14)15/h3-7H2,1-2H3,(H,12,13).
What are the key properties of 4-[methyl(3-methylsulfonylpropanoyl)amino]butanoic acid?
4-[methyl(3-methylsulfonylpropanoyl)amino]butanoic acid has a molecular weight of 251.30 g/mol, XLogP of -0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(3-methylsulfonylpropanoyl)amino]butanoic acid is sourced from PubChem (CID 43172390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).