3-(2-benzylsulfanylpropanoylamino)butanoic acid

C14H19NO3S — CID 119221152

IUPAC3-(2-benzylsulfanylpropanoylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)C(C)SCc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-10(8-13(16)17)15-14(18)11(2)19-9-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyWDLFDGUKDWEGKI-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.29
Rot. Bonds7

About 3-(2-benzylsulfanylpropanoylamino)butanoic acid

3-(2-benzylsulfanylpropanoylamino)butanoic acid (PubChem CID 119221152) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-(2-benzylsulfanylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name3-(2-benzylsulfanylpropanoylamino)butanoic acid
PubChem CID119221152
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-(2-benzylsulfanylpropanoylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)C(C)SCc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-10(8-13(16)17)15-14(18)11(2)19-9-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyWDLFDGUKDWEGKI-UHFFFAOYSA-N
XLogP2.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
(2S)-2-benzylsulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 94020092
(2S)-2-benzylsulfanyl-N-[(S)-(4-methylphenyl)-phenylmethyl]propanamide
CID 38003625
2-benzylsulfanyl-N-(methylcarbamoyl)propanamide
CID 16527785
propan-2-yl 2-(2-benzylsulfanylpropanoylamino)acetate
CID 71879043
(2S)-2-benzylsulfanyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 93488322
N-(2-amino-1-cyclopropylethyl)-2-benzylsulfanylpropanamide
CID 119613585
2-benzylsulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 2943119
(2S)-2-benzylsulfanyl-N-[(1R)-1-(3-fluorophenyl)ethyl]propanamide
CID 51958369
3-[[(2S)-2-amino-4-phenylbutanoyl]amino]butanoic acid
CID 104984129
N-(3-amino-2-methylpropyl)-2-benzylsulfanylpropanamide
CID 119995886
2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid
CID 9349511

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylsulfanylpropanoylamino)butanoic acid?
The IUPAC name of 3-(2-benzylsulfanylpropanoylamino)butanoic acid (CID 119221152) is 3-(2-benzylsulfanylpropanoylamino)butanoic acid.
What is the SMILES notation for 3-(2-benzylsulfanylpropanoylamino)butanoic acid?
The canonical SMILES for 3-(2-benzylsulfanylpropanoylamino)butanoic acid is CC(CC(=O)O)NC(=O)C(C)SCc1ccccc1.
What is the InChIKey of 3-(2-benzylsulfanylpropanoylamino)butanoic acid?
The InChIKey is WDLFDGUKDWEGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10(8-13(16)17)15-14(18)11(2)19-9-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-(2-benzylsulfanylpropanoylamino)butanoic acid?
3-(2-benzylsulfanylpropanoylamino)butanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylsulfanylpropanoylamino)butanoic acid is sourced from PubChem (CID 119221152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).