2-[(2S)-2,4-diamino-4-oxobutanoyl]oxyethanesulfonic acid

C6H12N2O6S — CID 174360579

IUPAC2-[(2S)-2,4-diamino-4-oxobutanoyl]oxyethanesulfonic acid
SMILESNC(=O)C[C@H](N)C(=O)OCCS(=O)(=O)O
InChIInChI=1S/C6H12N2O6S/c7-4(3-5(8)9)6(10)14-1-2-15(11,12)13/h4H,1-3,7H2,(H2,8,9)(H,11,12,13)/t4-/m0/s1
InChIKeyKUHMCLCWCDYTCR-BYPYZUCNSA-N
MW240.24 g/mol
LogP-2.38
Rot. Bonds6

About 2-[(2S)-2,4-diamino-4-oxobutanoyl]oxyethanesulfonic acid

2-[(2S)-2,4-diamino-4-oxobutanoyl]oxyethanesulfonic acid (PubChem CID 174360579) has the molecular formula C6H12N2O6S and a molecular weight of 240.24 g/mol. Its IUPAC name is 2-[(2S)-2,4-diamino-4-oxobutanoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[(2S)-2,4-diamino-4-oxobutanoyl]oxyethanesulfonic acid
PubChem CID174360579
Molecular FormulaC6H12N2O6S
Molecular Weight240.24 g/mol
Exact Mass240.04
IUPAC Name2-[(2S)-2,4-diamino-4-oxobutanoyl]oxyethanesulfonic acid
SMILESNC(=O)C[C@H](N)C(=O)OCCS(=O)(=O)O
InChIInChI=1S/C6H12N2O6S/c7-4(3-5(8)9)6(10)14-1-2-15(11,12)13/h4H,1-3,7H2,(H2,8,9)(H,11,12,13)/t4-/m0/s1
InChIKeyKUHMCLCWCDYTCR-BYPYZUCNSA-N
XLogP-2.38
TPSA149.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 5-2.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl (2S)-2,4-diamino-4-oxobutanoate
CID 87512081
3-aminopropyl (2S)-2,4-diamino-4-oxobutanoate
CID 139681712
3-amino-4-butoxy-4-oxobutane-1-sulfonic acid
CID 6426990
sodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid
CID 173051395
CID 172829845
CID 172829845
2-(2-hydroxyacetyl)oxyethanesulfonic acid
CID 148547139
2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid
CID 4604060
(2R)-2,4-diamino-4-oxobutanoate
CID 5460878
bis(2,4-diamino-4-oxobutanoic acid);palladium
CID 3531876
(2R)-2,4-diamino-4-oxobutanoic acid;hydrochloride
CID 135331136
4-oxo-4-(2-sulfoethoxy)butanoic acid
CID 129061829
lithium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173036299

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2,4-diamino-4-oxobutanoyl]oxyethanesulfonic acid?
The IUPAC name of 2-[(2S)-2,4-diamino-4-oxobutanoyl]oxyethanesulfonic acid (CID 174360579) is 2-[(2S)-2,4-diamino-4-oxobutanoyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[(2S)-2,4-diamino-4-oxobutanoyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[(2S)-2,4-diamino-4-oxobutanoyl]oxyethanesulfonic acid is NC(=O)C[C@H](N)C(=O)OCCS(=O)(=O)O.
What is the InChIKey of 2-[(2S)-2,4-diamino-4-oxobutanoyl]oxyethanesulfonic acid?
The InChIKey is KUHMCLCWCDYTCR-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H12N2O6S/c7-4(3-5(8)9)6(10)14-1-2-15(11,12)13/h4H,1-3,7H2,(H2,8,9)(H,11,12,13)/t4-/m0/s1.
What are the key properties of 2-[(2S)-2,4-diamino-4-oxobutanoyl]oxyethanesulfonic acid?
2-[(2S)-2,4-diamino-4-oxobutanoyl]oxyethanesulfonic acid has a molecular weight of 240.24 g/mol, XLogP of -2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2,4-diamino-4-oxobutanoyl]oxyethanesulfonic acid is sourced from PubChem (CID 174360579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).