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

C6H12N2O6S — CID 14186157

IUPAC2-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid
SMILESNC(CC(=O)NCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C6H12N2O6S/c7-4(6(10)11)3-5(9)8-1-2-15(12,13)14/h4H,1-3,7H2,(H,8,9)(H,10,11)(H,12,13,14)
InChIKeyDCMNSROXBNJFIY-UHFFFAOYSA-N
MW240.24 g/mol
LogP-2.21
Rot. Bonds6

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

2-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid (PubChem CID 14186157) has the molecular formula C6H12N2O6S and a molecular weight of 240.24 g/mol. Its IUPAC name is 2-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid.

Molecular Properties

Compound Name2-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid
PubChem CID14186157
Molecular FormulaC6H12N2O6S
Molecular Weight240.24 g/mol
Exact Mass240.04
IUPAC Name2-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid
SMILESNC(CC(=O)NCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C6H12N2O6S/c7-4(6(10)11)3-5(9)8-1-2-15(12,13)14/h4H,1-3,7H2,(H,8,9)(H,10,11)(H,12,13,14)
InChIKeyDCMNSROXBNJFIY-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

N~2~-Acetyl-N-(2-sulfoethyl)-L-alpha-asparagine
CID 13631007
N-(2-Sulfoethyl)-L-alpha-asparagine
CID 14186150
Succinoyltaurine
CID 18413526
b-L-Aspartyl-L-cysteine
CID 49786169
3-Amino-4-oxo-4-(2-sulfoethylamino)butanoic acid
CID 14186149
(2S)-2-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid
CID 14186158
2-(Methanesulfonamido)-4-(methylamino)-4-oxobutanoic acid
CID 20769653
4-Oxo-4-(3-sulfopropylamino)butanoic acid
CID 21734080
(2S)-4-amino-2-(ethylsulfonylamino)-4-oxobutanoic acid
CID 29906165
(2R)-4-amino-2-(ethylsulfonylamino)-4-oxobutanoic acid
CID 29906172
(2S)-4-amino-4-oxo-2-(3-sulfanylpropanoylamino)butanoic acid
CID 54337792
(2S)-2-amino-4-oxo-4-(2-sulfanylethylamino)butanoic acid
CID 54547928

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid?
The IUPAC name of 2-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid (CID 14186157) is 2-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid.
What is the SMILES notation for 2-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid?
The canonical SMILES for 2-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid is NC(CC(=O)NCCS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid?
The InChIKey is DCMNSROXBNJFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O6S/c7-4(6(10)11)3-5(9)8-1-2-15(12,13)14/h4H,1-3,7H2,(H,8,9)(H,10,11)(H,12,13,14).
What are the key properties of 2-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid?
2-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 2-amino-4-oxo-4-(2-sulfoethylamino)butanoic acid is sourced from PubChem (CID 14186157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).