(2S)-2-(ethylsulfonylamino)butanedioic acid

C6H11NO6S — CID 87146468

IUPAC(2S)-2-(ethylsulfonylamino)butanedioic acid
SMILESCCS(=O)(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C6H11NO6S/c1-2-14(12,13)7-4(6(10)11)3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
InChIKeyFTFFZQCZUZVKQR-BYPYZUCNSA-N
MW225.22 g/mol
LogP-1.15
Rot. Bonds6

About (2S)-2-(ethylsulfonylamino)butanedioic acid

(2S)-2-(ethylsulfonylamino)butanedioic acid (PubChem CID 87146468) has the molecular formula C6H11NO6S and a molecular weight of 225.22 g/mol. Its IUPAC name is (2S)-2-(ethylsulfonylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(ethylsulfonylamino)butanedioic acid
PubChem CID87146468
Molecular FormulaC6H11NO6S
Molecular Weight225.22 g/mol
Exact Mass225.03
IUPAC Name(2S)-2-(ethylsulfonylamino)butanedioic acid
SMILESCCS(=O)(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C6H11NO6S/c1-2-14(12,13)7-4(6(10)11)3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
InChIKeyFTFFZQCZUZVKQR-BYPYZUCNSA-N
XLogP-1.15
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(sulfamoylamino)butanedioic acid
CID 114958995
2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 4961765
(2R)-2-(tert-butylsulfamoylamino)butanedioic acid
CID 104977979
2-(ethoxycarbonylsulfamoylamino)butanedioic acid
CID 114462931
(2R)-2-(ethylsulfonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 30053681
ethene;2-(methylamino)butanedioic acid
CID 174781740
tris(2-acetamidobutanedioic acid);phosphane
CID 174666186
(2R)-2-(butylsulfonylamino)butanoic acid
CID 42255264
(2S)-4-methyl-2-(propylsulfonylamino)pentanoic acid
CID 42256033
2-(ethylsulfonylamino)-3-hydroxybutanoic acid
CID 16776843
2-(ethylsulfonylamino)-3,3-dimethylbutanoic acid
CID 43468064
(2S)-2-(butylsulfonylamino)pentanoic acid
CID 93252473

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethylsulfonylamino)butanedioic acid?
The IUPAC name of (2S)-2-(ethylsulfonylamino)butanedioic acid (CID 87146468) is (2S)-2-(ethylsulfonylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(ethylsulfonylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(ethylsulfonylamino)butanedioic acid is CCS(=O)(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(ethylsulfonylamino)butanedioic acid?
The InChIKey is FTFFZQCZUZVKQR-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H11NO6S/c1-2-14(12,13)7-4(6(10)11)3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1.
What are the key properties of (2S)-2-(ethylsulfonylamino)butanedioic acid?
(2S)-2-(ethylsulfonylamino)butanedioic acid has a molecular weight of 225.22 g/mol, XLogP of -1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethylsulfonylamino)butanedioic acid is sourced from PubChem (CID 87146468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).