2-[3-(methanesulfonamido)propanoylamino]butanedioic acid

C8H14N2O7S — CID 20769672

IUPAC2-[3-(methanesulfonamido)propanoylamino]butanedioic acid
SMILESCS(=O)(=O)NCCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H14N2O7S/c1-18(16,17)9-3-2-6(11)10-5(8(14)15)4-7(12)13/h5,9H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyLRWWESIWXMXVNR-UHFFFAOYSA-N
MW282.27 g/mol
LogP-2.03
Rot. Bonds8

About 2-[3-(methanesulfonamido)propanoylamino]butanedioic acid

2-[3-(methanesulfonamido)propanoylamino]butanedioic acid (PubChem CID 20769672) has the molecular formula C8H14N2O7S and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-[3-(methanesulfonamido)propanoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[3-(methanesulfonamido)propanoylamino]butanedioic acid
PubChem CID20769672
Molecular FormulaC8H14N2O7S
Molecular Weight282.27 g/mol
Exact Mass282.05
IUPAC Name2-[3-(methanesulfonamido)propanoylamino]butanedioic acid
SMILESCS(=O)(=O)NCCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H14N2O7S/c1-18(16,17)9-3-2-6(11)10-5(8(14)15)4-7(12)13/h5,9H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyLRWWESIWXMXVNR-UHFFFAOYSA-N
XLogP-2.03
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 5-2.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-(butanoylamino)butanedioic acid;zinc
CID 174973870
sodium;2-(butanoylamino)butanedioic acid;hydride
CID 174974631
(2S)-2-(4-carboxybutanoylamino)butanedioic acid
CID 87693716
3-hydroxy-2-[2-(methanesulfonamido)ethylcarbamoylamino]propanoic acid
CID 61202621
4-amino-2-(3-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 43357084
(2R)-4-amino-2-[3-(methanesulfonamido)propylcarbamoylamino]-4-oxobutanoic acid
CID 106340374
(2R)-2-(hexadecanoylamino)butanedioic acid
CID 14585950
disodium;(2S)-2-(hexanoylamino)butanedioic acid;hydride
CID 174918684
2-[(4-amino-4-carboxybutanoyl)amino]butanedioic acid
CID 5122061
2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic acid
CID 61201865
2-[(4-amino-5-oxohexanoyl)amino]butanedioic acid
CID 58892230
potassium;hydride;2-(tetradecanoylamino)butanedioic acid
CID 175453509

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methanesulfonamido)propanoylamino]butanedioic acid?
The IUPAC name of 2-[3-(methanesulfonamido)propanoylamino]butanedioic acid (CID 20769672) is 2-[3-(methanesulfonamido)propanoylamino]butanedioic acid.
What is the SMILES notation for 2-[3-(methanesulfonamido)propanoylamino]butanedioic acid?
The canonical SMILES for 2-[3-(methanesulfonamido)propanoylamino]butanedioic acid is CS(=O)(=O)NCCC(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[3-(methanesulfonamido)propanoylamino]butanedioic acid?
The InChIKey is LRWWESIWXMXVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O7S/c1-18(16,17)9-3-2-6(11)10-5(8(14)15)4-7(12)13/h5,9H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 2-[3-(methanesulfonamido)propanoylamino]butanedioic acid?
2-[3-(methanesulfonamido)propanoylamino]butanedioic acid has a molecular weight of 282.27 g/mol, XLogP of -2.03, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methanesulfonamido)propanoylamino]butanedioic acid is sourced from PubChem (CID 20769672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).