4-amino-3-(2-hydroxyethylsulfanyl)-4-oxobutanoic acid

C6H11NO4S — CID 10867187

IUPAC4-amino-3-(2-hydroxyethylsulfanyl)-4-oxobutanoic acid
SMILESNC(=O)C(CC(=O)O)SCCO
InChIInChI=1S/C6H11NO4S/c7-6(11)4(3-5(9)10)12-2-1-8/h4,8H,1-3H2,(H2,7,11)(H,9,10)
InChIKeyPHQPCXSZGKJGKL-UHFFFAOYSA-N
MW193.22 g/mol
LogP-0.96
Rot. Bonds6

About 4-amino-3-(2-hydroxyethylsulfanyl)-4-oxobutanoic acid

4-amino-3-(2-hydroxyethylsulfanyl)-4-oxobutanoic acid (PubChem CID 10867187) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is 4-amino-3-(2-hydroxyethylsulfanyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-3-(2-hydroxyethylsulfanyl)-4-oxobutanoic acid
PubChem CID10867187
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name4-amino-3-(2-hydroxyethylsulfanyl)-4-oxobutanoic acid
SMILESNC(=O)C(CC(=O)O)SCCO
InChIInChI=1S/C6H11NO4S/c7-6(11)4(3-5(9)10)12-2-1-8/h4,8H,1-3H2,(H2,7,11)(H,9,10)
InChIKeyPHQPCXSZGKJGKL-UHFFFAOYSA-N
XLogP-0.96
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(2-hydroxyethylsulfanyl)propanoic acid
CID 137365491
azanium 4-amino-2-(2-hydroxyethylsulfanyl)-4-oxobutanoate
CID 139722088
(2S)-2-decylsulfanylbutanedioic acid
CID 124527850
3-(2-aminoethylsulfanyl)butanoic acid
CID 61320284
3-(2-aminoethylsulfanyl)-3-sulfanylpropanoic acid
CID 123607254
1-O-tert-butyl 4-O-ethyl 2-(2-hydroxyethylsulfanyl)butanedioate
CID 11242914
2-(2-hydroxyethylsulfanyl)ethanol;bis(3-sulfanylbutanoic acid)
CID 135306911
2-(2-hydroxyethyldisulfanyl)ethanol;bis(3-sulfanylbutanoic acid)
CID 135306906
2-[3-(dimethylamino)-3-oxopropyl]sulfanylbutanedioic acid
CID 87199417
4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-hydroxybutanoic acid
CID 106178077
N'-hydroxy-2-(2-hydroxyethylsulfanyl)butanimidamide
CID 76915973
N-hydroxy-2-(2-hydroxyethylsulfanyl)-4-oxo-4-(4-phenylphenyl)butanamide
CID 141066195

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-hydroxyethylsulfanyl)-4-oxobutanoic acid?
The IUPAC name of 4-amino-3-(2-hydroxyethylsulfanyl)-4-oxobutanoic acid (CID 10867187) is 4-amino-3-(2-hydroxyethylsulfanyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-3-(2-hydroxyethylsulfanyl)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-3-(2-hydroxyethylsulfanyl)-4-oxobutanoic acid is NC(=O)C(CC(=O)O)SCCO.
What is the InChIKey of 4-amino-3-(2-hydroxyethylsulfanyl)-4-oxobutanoic acid?
The InChIKey is PHQPCXSZGKJGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c7-6(11)4(3-5(9)10)12-2-1-8/h4,8H,1-3H2,(H2,7,11)(H,9,10).
What are the key properties of 4-amino-3-(2-hydroxyethylsulfanyl)-4-oxobutanoic acid?
4-amino-3-(2-hydroxyethylsulfanyl)-4-oxobutanoic acid has a molecular weight of 193.22 g/mol, XLogP of -0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-hydroxyethylsulfanyl)-4-oxobutanoic acid is sourced from PubChem (CID 10867187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).