(2S)-2-amino-4-methylsulfanyl-4-oxobutanoic acid;hydrochloride

C5H10ClNO3S — CID 171382737

IUPAC(2S)-2-amino-4-methylsulfanyl-4-oxobutanoic acid;hydrochloride
SMILESCSC(=O)C[C@H](N)C(=O)O.Cl
InChIInChI=1S/C5H9NO3S.ClH/c1-10-4(7)2-3(6)5(8)9;/h3H,2,6H2,1H3,(H,8,9);1H/t3-;/m0./s1
InChIKeyWASQLPSZYMXCBU-DFWYDOINSA-N
MW199.66 g/mol
LogP0.10
Rot. Bonds3

About (2S)-2-amino-4-methylsulfanyl-4-oxobutanoic acid;hydrochloride

(2S)-2-amino-4-methylsulfanyl-4-oxobutanoic acid;hydrochloride (PubChem CID 171382737) has the molecular formula C5H10ClNO3S and a molecular weight of 199.66 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-4-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-4-oxobutanoic acid;hydrochloride
PubChem CID171382737
Molecular FormulaC5H10ClNO3S
Molecular Weight199.66 g/mol
Exact Mass199.01
IUPAC Name(2S)-2-amino-4-methylsulfanyl-4-oxobutanoic acid;hydrochloride
SMILESCSC(=O)C[C@H](N)C(=O)O.Cl
InChIInChI=1S/C5H9NO3S.ClH/c1-10-4(7)2-3(6)5(8)9;/h3H,2,6H2,1H3,(H,8,9);1H/t3-;/m0./s1
InChIKeyWASQLPSZYMXCBU-DFWYDOINSA-N
XLogP0.10
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.66
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
(2R)-2,4-diamino-4-oxobutanoic acid;hydrochloride
CID 135331136
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
2-amino-4-methylsulfanylbutanoic acid
CID 876
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);azane;sulfur monoxide;hydrochloride
CID 175409556
(4Z)-2-amino-4-ethylidenepentanedioic acid
CID 57449464
(2R)-2-amino-4-(methylamino)-4-oxobutanoic acid;hydrochloride
CID 141227673
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
(2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 15000213

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-4-oxobutanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-4-oxobutanoic acid;hydrochloride (CID 171382737) is (2S)-2-amino-4-methylsulfanyl-4-oxobutanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-4-oxobutanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-4-oxobutanoic acid;hydrochloride is CSC(=O)C[C@H](N)C(=O)O.Cl.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-4-oxobutanoic acid;hydrochloride?
The InChIKey is WASQLPSZYMXCBU-DFWYDOINSA-N. The full InChI is InChI=1S/C5H9NO3S.ClH/c1-10-4(7)2-3(6)5(8)9;/h3H,2,6H2,1H3,(H,8,9);1H/t3-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-4-oxobutanoic acid;hydrochloride?
(2S)-2-amino-4-methylsulfanyl-4-oxobutanoic acid;hydrochloride has a molecular weight of 199.66 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 171382737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).