2-amino-3-(carboxymethylsulfonyl)propanoic acid

C5H9NO6S — CID 4309092

IUPAC2-amino-3-(carboxymethylsulfonyl)propanoic acid
SMILESNC(CS(=O)(=O)CC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO6S/c6-3(5(9)10)1-13(11,12)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyPSVSDDKFFZCXRC-UHFFFAOYSA-N
MW211.19 g/mol
LogP-2.10
Rot. Bonds5

About 2-amino-3-(carboxymethylsulfonyl)propanoic acid

2-amino-3-(carboxymethylsulfonyl)propanoic acid (PubChem CID 4309092) has the molecular formula C5H9NO6S and a molecular weight of 211.19 g/mol. Its IUPAC name is 2-amino-3-(carboxymethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(carboxymethylsulfonyl)propanoic acid
PubChem CID4309092
Molecular FormulaC5H9NO6S
Molecular Weight211.19 g/mol
Exact Mass211.02
IUPAC Name2-amino-3-(carboxymethylsulfonyl)propanoic acid
SMILESNC(CS(=O)(=O)CC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO6S/c6-3(5(9)10)1-13(11,12)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyPSVSDDKFFZCXRC-UHFFFAOYSA-N
XLogP-2.10
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 5-2.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-sulfopropanoic acid;butanedioic acid
CID 174432635
calcium;(2S)-2-amino-3-sulfopropanoic acid;hydride
CID 173179874
2-amino-3-methylsulfonylpropanoic acid;hydrochloride
CID 138111044
2-amino-3-(carboxymethylsulfonylsulfanyl)propanoic acid
CID 22123354
2-amino-3-benzylsulfonylpropanoic acid
CID 4142691
2-amino-3-(2-hydroxyethylsulfamoyl)propanoic acid
CID 89124334
CID 172728144
CID 172728144
(2R)-2-amino-3-[2-(2-aminoethylideneamino)ethylsulfonyl]propanoic acid
CID 90991659
(2R)-2-amino-3-(propan-2-ylsulfamoyl)propanoic acid
CID 89124021
2-aminobutanedioic acid;methanesulfonic acid
CID 87903305
(2R)-2-amino-3-pyrrolidin-1-ylsulfonylpropanoic acid
CID 70945668
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(carboxymethylsulfonyl)propanoic acid?
The IUPAC name of 2-amino-3-(carboxymethylsulfonyl)propanoic acid (CID 4309092) is 2-amino-3-(carboxymethylsulfonyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(carboxymethylsulfonyl)propanoic acid?
The canonical SMILES for 2-amino-3-(carboxymethylsulfonyl)propanoic acid is NC(CS(=O)(=O)CC(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-(carboxymethylsulfonyl)propanoic acid?
The InChIKey is PSVSDDKFFZCXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO6S/c6-3(5(9)10)1-13(11,12)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10).
What are the key properties of 2-amino-3-(carboxymethylsulfonyl)propanoic acid?
2-amino-3-(carboxymethylsulfonyl)propanoic acid has a molecular weight of 211.19 g/mol, XLogP of -2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(carboxymethylsulfonyl)propanoic acid is sourced from PubChem (CID 4309092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).