2-(1-amino-1-oxobutan-2-yl)sulfanyl-3-phenylpropanoic acid

C13H17NO3S — CID 55130647

IUPAC2-(1-amino-1-oxobutan-2-yl)sulfanyl-3-phenylpropanoic acid
SMILESCCC(SC(Cc1ccccc1)C(=O)O)C(N)=O
InChIInChI=1S/C13H17NO3S/c1-2-10(12(14)15)18-11(13(16)17)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H2,14,15)(H,16,17)
InChIKeyKZKLSZHPUWYIJT-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.68
Rot. Bonds7

About 2-(1-amino-1-oxobutan-2-yl)sulfanyl-3-phenylpropanoic acid

2-(1-amino-1-oxobutan-2-yl)sulfanyl-3-phenylpropanoic acid (PubChem CID 55130647) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(1-amino-1-oxobutan-2-yl)sulfanyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(1-amino-1-oxobutan-2-yl)sulfanyl-3-phenylpropanoic acid
PubChem CID55130647
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-(1-amino-1-oxobutan-2-yl)sulfanyl-3-phenylpropanoic acid
SMILESCCC(SC(Cc1ccccc1)C(=O)O)C(N)=O
InChIInChI=1S/C13H17NO3S/c1-2-10(12(14)15)18-11(13(16)17)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H2,14,15)(H,16,17)
InChIKeyKZKLSZHPUWYIJT-UHFFFAOYSA-N
XLogP1.68
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-1-oxobutan-2-yl)sulfanyl-3-phenylpropanoic acid?
The IUPAC name of 2-(1-amino-1-oxobutan-2-yl)sulfanyl-3-phenylpropanoic acid (CID 55130647) is 2-(1-amino-1-oxobutan-2-yl)sulfanyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-(1-amino-1-oxobutan-2-yl)sulfanyl-3-phenylpropanoic acid?
The canonical SMILES for 2-(1-amino-1-oxobutan-2-yl)sulfanyl-3-phenylpropanoic acid is CCC(SC(Cc1ccccc1)C(=O)O)C(N)=O.
What is the InChIKey of 2-(1-amino-1-oxobutan-2-yl)sulfanyl-3-phenylpropanoic acid?
The InChIKey is KZKLSZHPUWYIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-2-10(12(14)15)18-11(13(16)17)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H2,14,15)(H,16,17).
What are the key properties of 2-(1-amino-1-oxobutan-2-yl)sulfanyl-3-phenylpropanoic acid?
2-(1-amino-1-oxobutan-2-yl)sulfanyl-3-phenylpropanoic acid has a molecular weight of 267.35 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-1-oxobutan-2-yl)sulfanyl-3-phenylpropanoic acid is sourced from PubChem (CID 55130647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).