azanium 4-amino-2-(2-hydroxyethylsulfanyl)-4-oxobutanoate

C6H14N2O4S — CID 139722088

IUPACazanium 4-amino-2-(2-hydroxyethylsulfanyl)-4-oxobutanoate
SMILESNC(=O)CC(SCCO)C(=O)[O-].[NH4+]
InChIInChI=1S/C6H11NO4S.H3N/c7-5(9)3-4(6(10)11)12-2-1-8;/h4,8H,1-3H2,(H2,7,9)(H,10,11);1H3
InChIKeyXWNKTMDTFBVVCS-UHFFFAOYSA-N
MW210.25 g/mol
LogP-1.92
Rot. Bonds6

About azanium 4-amino-2-(2-hydroxyethylsulfanyl)-4-oxobutanoate

azanium 4-amino-2-(2-hydroxyethylsulfanyl)-4-oxobutanoate (PubChem CID 139722088) has the molecular formula C6H14N2O4S and a molecular weight of 210.25 g/mol. Its IUPAC name is azanium 4-amino-2-(2-hydroxyethylsulfanyl)-4-oxobutanoate.

Molecular Properties

Compound Nameazanium 4-amino-2-(2-hydroxyethylsulfanyl)-4-oxobutanoate
PubChem CID139722088
Molecular FormulaC6H14N2O4S
Molecular Weight210.25 g/mol
Exact Mass210.07
IUPAC Nameazanium 4-amino-2-(2-hydroxyethylsulfanyl)-4-oxobutanoate
SMILESNC(=O)CC(SCCO)C(=O)[O-].[NH4+]
InChIInChI=1S/C6H11NO4S.H3N/c7-5(9)3-4(6(10)11)12-2-1-8;/h4,8H,1-3H2,(H2,7,9)(H,10,11);1H3
InChIKeyXWNKTMDTFBVVCS-UHFFFAOYSA-N
XLogP-1.92
TPSA139.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 5-1.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-3-(2-hydroxyethylsulfanyl)-4-oxobutanoic acid
CID 10867187
(2R)-2,4-diamino-4-oxobutanoate
CID 5460878
3-amino-3-(2-hydroxyethylsulfanyl)propanoic acid
CID 137365491
ethane-1,2-diol carbamate
CID 18944668
(2R)-2-amino-3-(2-hydroxyethyldisulfanyl)propanoate
CID 6857709
N'-hydroxy-2-(2-hydroxyethylsulfanyl)butanimidamide
CID 76915973
azanium (3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoate
CID 23653061
(2S)-4-amino-2-(carbamoylamino)-4-oxobutanoate
CID 7319306
3,3-bis(2-chloroethylsulfanyl)propanamide
CID 15322630
3,5-dihydroxypentanamide
CID 90721259
3-amino-5-hydroxypentanamide
CID 154064496
3-[(E)-but-2-en-2-yl]sulfanyl-4-oxopentanamide
CID 170382731

Frequently Asked Questions

What is the IUPAC name of azanium 4-amino-2-(2-hydroxyethylsulfanyl)-4-oxobutanoate?
The IUPAC name of azanium 4-amino-2-(2-hydroxyethylsulfanyl)-4-oxobutanoate (CID 139722088) is azanium 4-amino-2-(2-hydroxyethylsulfanyl)-4-oxobutanoate.
What is the SMILES notation for azanium 4-amino-2-(2-hydroxyethylsulfanyl)-4-oxobutanoate?
The canonical SMILES for azanium 4-amino-2-(2-hydroxyethylsulfanyl)-4-oxobutanoate is NC(=O)CC(SCCO)C(=O)[O-].[NH4+].
What is the InChIKey of azanium 4-amino-2-(2-hydroxyethylsulfanyl)-4-oxobutanoate?
The InChIKey is XWNKTMDTFBVVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S.H3N/c7-5(9)3-4(6(10)11)12-2-1-8;/h4,8H,1-3H2,(H2,7,9)(H,10,11);1H3.
What are the key properties of azanium 4-amino-2-(2-hydroxyethylsulfanyl)-4-oxobutanoate?
azanium 4-amino-2-(2-hydroxyethylsulfanyl)-4-oxobutanoate has a molecular weight of 210.25 g/mol, XLogP of -1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 4-amino-2-(2-hydroxyethylsulfanyl)-4-oxobutanoate is sourced from PubChem (CID 139722088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).