2-amino-2-(2-methylsulfanylethyl)-3-oxobutanoic acid

C7H13NO3S — CID 18546976

IUPAC2-amino-2-(2-methylsulfanylethyl)-3-oxobutanoic acid
SMILESCSCCC(N)(C(C)=O)C(=O)O
InChIInChI=1S/C7H13NO3S/c1-5(9)7(8,6(10)11)3-4-12-2/h3-4,8H2,1-2H3,(H,10,11)
InChIKeyFKGJLDPGFNINEN-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.11
Rot. Bonds5

About 2-amino-2-(2-methylsulfanylethyl)-3-oxobutanoic acid

2-amino-2-(2-methylsulfanylethyl)-3-oxobutanoic acid (PubChem CID 18546976) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 2-amino-2-(2-methylsulfanylethyl)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-2-(2-methylsulfanylethyl)-3-oxobutanoic acid
PubChem CID18546976
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name2-amino-2-(2-methylsulfanylethyl)-3-oxobutanoic acid
SMILESCSCCC(N)(C(C)=O)C(=O)O
InChIInChI=1S/C7H13NO3S/c1-5(9)7(8,6(10)11)3-4-12-2/h3-4,8H2,1-2H3,(H,10,11)
InChIKeyFKGJLDPGFNINEN-UHFFFAOYSA-N
XLogP0.11
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-methylsulfanylethyl)-3-oxobutanoic acid?
The IUPAC name of 2-amino-2-(2-methylsulfanylethyl)-3-oxobutanoic acid (CID 18546976) is 2-amino-2-(2-methylsulfanylethyl)-3-oxobutanoic acid.
What is the SMILES notation for 2-amino-2-(2-methylsulfanylethyl)-3-oxobutanoic acid?
The canonical SMILES for 2-amino-2-(2-methylsulfanylethyl)-3-oxobutanoic acid is CSCCC(N)(C(C)=O)C(=O)O.
What is the InChIKey of 2-amino-2-(2-methylsulfanylethyl)-3-oxobutanoic acid?
The InChIKey is FKGJLDPGFNINEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-5(9)7(8,6(10)11)3-4-12-2/h3-4,8H2,1-2H3,(H,10,11).
What are the key properties of 2-amino-2-(2-methylsulfanylethyl)-3-oxobutanoic acid?
2-amino-2-(2-methylsulfanylethyl)-3-oxobutanoic acid has a molecular weight of 191.25 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-methylsulfanylethyl)-3-oxobutanoic acid is sourced from PubChem (CID 18546976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).