2-formamido-4-methylsulfanylbutanoic acid

C6H11NO3S — CID 911

IUPAC2-formamido-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC=O)C(=O)O
InChIInChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKeyPYUSHNKNPOHWEZ-UHFFFAOYSA-N
MW177.22 g/mol
LogP-0.06
Rot. Bonds6

About 2-formamido-4-methylsulfanylbutanoic acid

2-formamido-4-methylsulfanylbutanoic acid (PubChem CID 911) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is 2-formamido-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-formamido-4-methylsulfanylbutanoic acid
PubChem CID911
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name2-formamido-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC=O)C(=O)O
InChIInChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKeyPYUSHNKNPOHWEZ-UHFFFAOYSA-N
XLogP-0.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-formamido-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-formamido-4-methylsulfanylbutanoic acid (CID 911) is 2-formamido-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-formamido-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-formamido-4-methylsulfanylbutanoic acid is CSCCC(NC=O)C(=O)O.
What is the InChIKey of 2-formamido-4-methylsulfanylbutanoic acid?
The InChIKey is PYUSHNKNPOHWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 2-formamido-4-methylsulfanylbutanoic acid?
2-formamido-4-methylsulfanylbutanoic acid has a molecular weight of 177.22 g/mol, XLogP of -0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).