4-amino-2-benzylsulfanyl-4-oxobutanoic acid

C11H13NO3S — CID 19981888

IUPAC4-amino-2-benzylsulfanyl-4-oxobutanoic acid
SMILESNC(=O)CC(SCc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO3S/c12-10(13)6-9(11(14)15)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,13)(H,14,15)
InChIKeyIASJBAMTXKYYBQ-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.25
Rot. Bonds6

About 4-amino-2-benzylsulfanyl-4-oxobutanoic acid

4-amino-2-benzylsulfanyl-4-oxobutanoic acid (PubChem CID 19981888) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 4-amino-2-benzylsulfanyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-benzylsulfanyl-4-oxobutanoic acid
PubChem CID19981888
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name4-amino-2-benzylsulfanyl-4-oxobutanoic acid
SMILESNC(=O)CC(SCc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO3S/c12-10(13)6-9(11(14)15)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,13)(H,14,15)
InChIKeyIASJBAMTXKYYBQ-UHFFFAOYSA-N
XLogP1.25
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-benzylsulfanyl-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-benzylsulfanyl-4-oxobutanoic acid (CID 19981888) is 4-amino-2-benzylsulfanyl-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-benzylsulfanyl-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-benzylsulfanyl-4-oxobutanoic acid is NC(=O)CC(SCc1ccccc1)C(=O)O.
What is the InChIKey of 4-amino-2-benzylsulfanyl-4-oxobutanoic acid?
The InChIKey is IASJBAMTXKYYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c12-10(13)6-9(11(14)15)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,13)(H,14,15).
What are the key properties of 4-amino-2-benzylsulfanyl-4-oxobutanoic acid?
4-amino-2-benzylsulfanyl-4-oxobutanoic acid has a molecular weight of 239.30 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-benzylsulfanyl-4-oxobutanoic acid is sourced from PubChem (CID 19981888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).