ethane;4-(methylamino)-4-oxo-2-sulfanylbutanoic acid

C7H15NO3S — CID 170596842

IUPACethane;4-(methylamino)-4-oxo-2-sulfanylbutanoic acid
SMILESCC.CNC(=O)CC(S)C(=O)O
InChIInChI=1S/C5H9NO3S.C2H6/c1-6-4(7)2-3(10)5(8)9;1-2/h3,10H,2H2,1H3,(H,6,7)(H,8,9);1-2H3
InChIKeySDAHWBJRTUMKHT-UHFFFAOYSA-N
MW193.27 g/mol
LogP0.53
Rot. Bonds3

About ethane;4-(methylamino)-4-oxo-2-sulfanylbutanoic acid

ethane;4-(methylamino)-4-oxo-2-sulfanylbutanoic acid (PubChem CID 170596842) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is ethane;4-(methylamino)-4-oxo-2-sulfanylbutanoic acid.

Molecular Properties

Compound Nameethane;4-(methylamino)-4-oxo-2-sulfanylbutanoic acid
PubChem CID170596842
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Nameethane;4-(methylamino)-4-oxo-2-sulfanylbutanoic acid
SMILESCC.CNC(=O)CC(S)C(=O)O
InChIInChI=1S/C5H9NO3S.C2H6/c1-6-4(7)2-3(10)5(8)9;1-2/h3,10H,2H2,1H3,(H,6,7)(H,8,9);1-2H3
InChIKeySDAHWBJRTUMKHT-UHFFFAOYSA-N
XLogP0.53
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-oxo-3-sulfanylpentanamide
CID 130374131
4-(tert-butylamino)-4-oxo-2-sulfanylbutanoic acid
CID 129098634
CID 170842918
CID 170842918
(2R)-2-amino-4-(methylamino)-4-oxobutanoic acid;hydrochloride
CID 141227673
sulfane;(2S)-2-sulfanylbutanedioic acid
CID 161122620
3-methyl-2-[2-(methylamino)-2-oxoethyl]but-3-enoic acid
CID 123615948
2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid;molecular fluorine
CID 91209824
2-sulfanylbutanoic acid
CID 159730662
sodium;gold;hydride;2-sulfanylbutanedioic acid
CID 174506233
(3R)-3-amino-N-methylbutanamide;hydrochloride
CID 87931451
ethane;3-hydroxy-N,5-dimethylhexanamide;vanadium
CID 177155626
3-ethoxy-N-methylpentanamide
CID 123953806

Frequently Asked Questions

What is the IUPAC name of ethane;4-(methylamino)-4-oxo-2-sulfanylbutanoic acid?
The IUPAC name of ethane;4-(methylamino)-4-oxo-2-sulfanylbutanoic acid (CID 170596842) is ethane;4-(methylamino)-4-oxo-2-sulfanylbutanoic acid.
What is the SMILES notation for ethane;4-(methylamino)-4-oxo-2-sulfanylbutanoic acid?
The canonical SMILES for ethane;4-(methylamino)-4-oxo-2-sulfanylbutanoic acid is CC.CNC(=O)CC(S)C(=O)O.
What is the InChIKey of ethane;4-(methylamino)-4-oxo-2-sulfanylbutanoic acid?
The InChIKey is SDAHWBJRTUMKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S.C2H6/c1-6-4(7)2-3(10)5(8)9;1-2/h3,10H,2H2,1H3,(H,6,7)(H,8,9);1-2H3.
What are the key properties of ethane;4-(methylamino)-4-oxo-2-sulfanylbutanoic acid?
ethane;4-(methylamino)-4-oxo-2-sulfanylbutanoic acid has a molecular weight of 193.27 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(methylamino)-4-oxo-2-sulfanylbutanoic acid is sourced from PubChem (CID 170596842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).