3-[benzyl-(2-methylsulfanylacetyl)amino]propanoic acid

C13H17NO3S — CID 45343218

IUPAC3-[benzyl-(2-methylsulfanylacetyl)amino]propanoic acid
SMILESCSCC(=O)N(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C13H17NO3S/c1-18-10-12(15)14(8-7-13(16)17)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,17)
InChIKeyBHDOVNOZYMQTQJ-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.85
Rot. Bonds7

About 3-[benzyl-(2-methylsulfanylacetyl)amino]propanoic acid

3-[benzyl-(2-methylsulfanylacetyl)amino]propanoic acid (PubChem CID 45343218) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[benzyl-(2-methylsulfanylacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-(2-methylsulfanylacetyl)amino]propanoic acid
PubChem CID45343218
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-[benzyl-(2-methylsulfanylacetyl)amino]propanoic acid
SMILESCSCC(=O)N(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C13H17NO3S/c1-18-10-12(15)14(8-7-13(16)17)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,17)
InChIKeyBHDOVNOZYMQTQJ-UHFFFAOYSA-N
XLogP1.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-methylsulfanyl-N-(2-phenylethyl)acetamide
CID 112791256
N-(3-aminopropyl)-N-benzyl-2-methylsulfanylacetamide
CID 107366128
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
3-[3-[acetyl(benzyl)amino]propanoyl-methylamino]propanoic acid
CID 119232553
3-[benzyl-[3-(2-phenylethylamino)propanoyl]amino]propanoic acid
CID 10814125
6-[benzyl(propyl)amino]-6-oxohexanoic acid
CID 43579947
5-[(3-amino-3-oxopropyl)-benzylamino]-5-oxopentanoic acid
CID 28642443
6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid
CID 60948107
4-[acetyl(benzyl)amino]butanoic acid
CID 92930357
4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid
CID 82323288
3-[butanoyl-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82323385
3-[[2-(1-adamantyl)acetyl]-benzylamino]propanoic acid
CID 57474992

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(2-methylsulfanylacetyl)amino]propanoic acid?
The IUPAC name of 3-[benzyl-(2-methylsulfanylacetyl)amino]propanoic acid (CID 45343218) is 3-[benzyl-(2-methylsulfanylacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-(2-methylsulfanylacetyl)amino]propanoic acid?
The canonical SMILES for 3-[benzyl-(2-methylsulfanylacetyl)amino]propanoic acid is CSCC(=O)N(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-[benzyl-(2-methylsulfanylacetyl)amino]propanoic acid?
The InChIKey is BHDOVNOZYMQTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-18-10-12(15)14(8-7-13(16)17)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,17).
What are the key properties of 3-[benzyl-(2-methylsulfanylacetyl)amino]propanoic acid?
3-[benzyl-(2-methylsulfanylacetyl)amino]propanoic acid has a molecular weight of 267.35 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(2-methylsulfanylacetyl)amino]propanoic acid is sourced from PubChem (CID 45343218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).