4-[2-carboxyethyl(methylsulfonyl)amino]butanoic acid

C8H15NO6S — CID 82326350

IUPAC4-[2-carboxyethyl(methylsulfonyl)amino]butanoic acid
SMILESCS(=O)(=O)N(CCCC(=O)O)CCC(=O)O
InChIInChI=1S/C8H15NO6S/c1-16(14,15)9(6-4-8(12)13)5-2-3-7(10)11/h2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeyQWCFPHPWEKTYHB-UHFFFAOYSA-N
MW253.28 g/mol
LogP-0.41
Rot. Bonds8

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

4-[2-carboxyethyl(methylsulfonyl)amino]butanoic acid (PubChem CID 82326350) has the molecular formula C8H15NO6S and a molecular weight of 253.28 g/mol. Its IUPAC name is 4-[2-carboxyethyl(methylsulfonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[2-carboxyethyl(methylsulfonyl)amino]butanoic acid
PubChem CID82326350
Molecular FormulaC8H15NO6S
Molecular Weight253.28 g/mol
Exact Mass253.06
IUPAC Name4-[2-carboxyethyl(methylsulfonyl)amino]butanoic acid
SMILESCS(=O)(=O)N(CCCC(=O)O)CCC(=O)O
InChIInChI=1S/C8H15NO6S/c1-16(14,15)9(6-4-8(12)13)5-2-3-7(10)11/h2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeyQWCFPHPWEKTYHB-UHFFFAOYSA-N
XLogP-0.41
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methanesulfonylpyrrolidine-3-carboxylic acid
CID 21076148
3-(N-methylmethanesulfonamido)propanoic acid
CID 39237378
4-[Difluoromethylsulfonyl(propan-2-yl)amino]butanoic acid
CID 60829785
4-[Methyl(methylsulfonyl)amino]butanoic acid
CID 39239437
4-[Ethylsulfonyl(methyl)amino]butanoic acid
CID 39242294
3-[2-Carboxyethyl(methylsulfonyl)amino]propanoic acid
CID 58835758
(3S)-1-Methanesulfonylpyrrolidine-3-carboxylic acid
CID 94917720
(3R)-1-Methanesulfonylpyrrolidine-3-carboxylic acid
CID 94917721
2-Methyl-4-[methyl(methylsulfonyl)amino]butanoic acid
CID 145290806
(3R,4R)-4-methyl-1-methylsulfonylpyrrolidine-3-carboxylic acid
CID 170072530
3-[Ethyl(methylsulfonyl)amino]propanoic acid
CID 39239435
4-[Ethyl(methylsulfonyl)amino]butanoic acid
CID 39242296

Frequently Asked Questions

What is the IUPAC name of 4-[2-carboxyethyl(methylsulfonyl)amino]butanoic acid?
The IUPAC name of 4-[2-carboxyethyl(methylsulfonyl)amino]butanoic acid (CID 82326350) is 4-[2-carboxyethyl(methylsulfonyl)amino]butanoic acid.
What is the SMILES notation for 4-[2-carboxyethyl(methylsulfonyl)amino]butanoic acid?
The canonical SMILES for 4-[2-carboxyethyl(methylsulfonyl)amino]butanoic acid is CS(=O)(=O)N(CCCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-[2-carboxyethyl(methylsulfonyl)amino]butanoic acid?
The InChIKey is QWCFPHPWEKTYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6S/c1-16(14,15)9(6-4-8(12)13)5-2-3-7(10)11/h2-6H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-[2-carboxyethyl(methylsulfonyl)amino]butanoic acid?
4-[2-carboxyethyl(methylsulfonyl)amino]butanoic acid has a molecular weight of 253.28 g/mol, XLogP of -0.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-carboxyethyl(methylsulfonyl)amino]butanoic acid is sourced from PubChem (CID 82326350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).