3-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid

C6H12N2O6S — CID 14186149

IUPAC3-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid
SMILESNC(CC(=O)O)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C6H12N2O6S/c7-4(3-5(9)10)6(11)8-1-2-15(12,13)14/h4H,1-3,7H2,(H,8,11)(H,9,10)(H,12,13,14)
InChIKeyVYZDHIGWWYERJI-UHFFFAOYSA-N
MW240.24 g/mol
LogP-2.21
Rot. Bonds6

About 3-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid

3-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid (PubChem CID 14186149) has the molecular formula C6H12N2O6S and a molecular weight of 240.24 g/mol. Its IUPAC name is 3-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid
PubChem CID14186149
Molecular FormulaC6H12N2O6S
Molecular Weight240.24 g/mol
Exact Mass240.04
IUPAC Name3-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid
SMILESNC(CC(=O)O)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C6H12N2O6S/c7-4(3-5(9)10)6(11)8-1-2-15(12,13)14/h4H,1-3,7H2,(H,8,11)(H,9,10)(H,12,13,14)
InChIKeyVYZDHIGWWYERJI-UHFFFAOYSA-N
XLogP-2.21
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 5-2.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Aspartylcysteine
CID 18218191
(S)-4-amino-3-((S)-2-(2-mercaptoacetamido)propanamido)-4-oxobutanoic acid
CID 46882166
(3S)-4-amino-4-oxo-3-[[(2R)-3-sulfanyl-2-[(2-sulfanylacetyl)amino]propanoyl]amino]butanoic acid
CID 46882281
(3S)-4-amino-4-oxo-3-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]butanoic acid
CID 46882498
(3S)-4-amino-3-[[(2S)-3-carboxy-2-[(2-sulfanylacetyl)amino]propanoyl]amino]-4-oxobutanoic acid
CID 46882734
L-Aspartyl-L-Cysteine
CID 53250267
N~2~-Acetyl-N-(2-sulfoethyl)-L-alpha-asparagine
CID 13631007
N-(2-Sulfoethyl)-L-alpha-asparagine
CID 14186150
(3S)-3-amino-4-oxo-4-(2-sulfanylethylamino)butanoic acid
CID 57115194
Sulfoethyl aspartamide
CID 87170406
Succinoyltaurine
CID 18413526
3-Acetamido-4-amino-4-oxo-2-sulfanylbutanoic acid
CID 139245342

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid?
The IUPAC name of 3-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid (CID 14186149) is 3-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid is NC(CC(=O)O)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 3-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid?
The InChIKey is VYZDHIGWWYERJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O6S/c7-4(3-5(9)10)6(11)8-1-2-15(12,13)14/h4H,1-3,7H2,(H,8,11)(H,9,10)(H,12,13,14).
What are the key properties of 3-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid?
3-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid has a molecular weight of 240.24 g/mol, XLogP of -2.21, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid is sourced from PubChem (CID 14186149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).