2-[(4-amino-4-oxobutanoyl)amino]ethanesulfinic acid

C6H12N2O4S — CID 147502050

IUPAC2-[(4-amino-4-oxobutanoyl)amino]ethanesulfinic acid
SMILESNC(=O)CCC(=O)NCCS(=O)O
InChIInChI=1S/C6H12N2O4S/c7-5(9)1-2-6(10)8-3-4-13(11)12/h1-4H2,(H2,7,9)(H,8,10)(H,11,12)
InChIKeyCKLIEMJWPRCHEZ-UHFFFAOYSA-N
MW208.24 g/mol
LogP-1.41
Rot. Bonds6

About 2-[(4-amino-4-oxobutanoyl)amino]ethanesulfinic acid

2-[(4-amino-4-oxobutanoyl)amino]ethanesulfinic acid (PubChem CID 147502050) has the molecular formula C6H12N2O4S and a molecular weight of 208.24 g/mol. Its IUPAC name is 2-[(4-amino-4-oxobutanoyl)amino]ethanesulfinic acid.

Molecular Properties

Compound Name2-[(4-amino-4-oxobutanoyl)amino]ethanesulfinic acid
PubChem CID147502050
Molecular FormulaC6H12N2O4S
Molecular Weight208.24 g/mol
Exact Mass208.05
IUPAC Name2-[(4-amino-4-oxobutanoyl)amino]ethanesulfinic acid
SMILESNC(=O)CCC(=O)NCCS(=O)O
InChIInChI=1S/C6H12N2O4S/c7-5(9)1-2-6(10)8-3-4-13(11)12/h1-4H2,(H2,7,9)(H,8,10)(H,11,12)
InChIKeyCKLIEMJWPRCHEZ-UHFFFAOYSA-N
XLogP-1.41
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-sulfanylethyl)butanediamide
CID 15293890
3-(3-hydroxypropanoylamino)propanamide
CID 149237763
N'-butylbutanediamide
CID 12550556
N'-dodecylbutanediamide
CID 19973702
N'-icosylbutanediamide
CID 175408923
disodium;hydride;N'-octadecylbutanediamide
CID 175169535
N-(3-amino-3-oxopropyl)octadecanamide
CID 57257667
2-(aminocarbamothioylamino)ethanesulfinic acid
CID 23394741
N'-(3-propoxypropyl)butanediamide
CID 153375512
2-[[12-(ethylamino)-12-oxododecyl]amino]ethanesulfinic acid
CID 142844332
CID 87661495
CID 87661495
N'-hydroxybutanediamide;hydrofluoride
CID 174508828

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-4-oxobutanoyl)amino]ethanesulfinic acid?
The IUPAC name of 2-[(4-amino-4-oxobutanoyl)amino]ethanesulfinic acid (CID 147502050) is 2-[(4-amino-4-oxobutanoyl)amino]ethanesulfinic acid.
What is the SMILES notation for 2-[(4-amino-4-oxobutanoyl)amino]ethanesulfinic acid?
The canonical SMILES for 2-[(4-amino-4-oxobutanoyl)amino]ethanesulfinic acid is NC(=O)CCC(=O)NCCS(=O)O.
What is the InChIKey of 2-[(4-amino-4-oxobutanoyl)amino]ethanesulfinic acid?
The InChIKey is CKLIEMJWPRCHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4S/c7-5(9)1-2-6(10)8-3-4-13(11)12/h1-4H2,(H2,7,9)(H,8,10)(H,11,12).
What are the key properties of 2-[(4-amino-4-oxobutanoyl)amino]ethanesulfinic acid?
2-[(4-amino-4-oxobutanoyl)amino]ethanesulfinic acid has a molecular weight of 208.24 g/mol, XLogP of -1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-4-oxobutanoyl)amino]ethanesulfinic acid is sourced from PubChem (CID 147502050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).