2-(2-benzylsulfanylethylamino)propanoic acid

C12H17NO2S — CID 46706960

IUPAC2-(2-benzylsulfanylethylamino)propanoic acid
SMILESCC(NCCSCc1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO2S/c1-10(12(14)15)13-7-8-16-9-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3,(H,14,15)
InChIKeySAGSYQUKSMDOKU-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.98
Rot. Bonds7

About 2-(2-benzylsulfanylethylamino)propanoic acid

2-(2-benzylsulfanylethylamino)propanoic acid (PubChem CID 46706960) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(2-benzylsulfanylethylamino)propanoic acid.

Molecular Properties

Compound Name2-(2-benzylsulfanylethylamino)propanoic acid
PubChem CID46706960
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(2-benzylsulfanylethylamino)propanoic acid
SMILESCC(NCCSCc1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO2S/c1-10(12(14)15)13-7-8-16-9-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3,(H,14,15)
InChIKeySAGSYQUKSMDOKU-UHFFFAOYSA-N
XLogP1.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-benzyl-L-cysteine
CID 193613
Cysteine, S-diphenylmethyl-, L-
CID 21261
2-Phenylthiazolidine-4-carboxylic acid
CID 39237
2-(4-Methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 569775
Benzylmercapturic acid
CID 107816
H-D-Cys(Bzl)-OH
CID 76454
S-Benzyl-L-homocysteine
CID 11736265
5,5-Dimethyl-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 41947
2-(2-Phenylethyl)-1,3-thiazolidine-4-carboxylic acid
CID 666161
(2R)-2-amino-3-[(1,1-diphenylpropyl)sulfanyl]propanoic acid
CID 24806224
(2R)-2-amino-3-[(1,1-diphenylpentyl)sulfanyl]propanoic acid
CID 24806225
(2R)-2-amino-3-[(2-methyl-1,1-diphenylpropyl)sulfanyl]propanoic acid
CID 24806226

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanylethylamino)propanoic acid?
The IUPAC name of 2-(2-benzylsulfanylethylamino)propanoic acid (CID 46706960) is 2-(2-benzylsulfanylethylamino)propanoic acid.
What is the SMILES notation for 2-(2-benzylsulfanylethylamino)propanoic acid?
The canonical SMILES for 2-(2-benzylsulfanylethylamino)propanoic acid is CC(NCCSCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-benzylsulfanylethylamino)propanoic acid?
The InChIKey is SAGSYQUKSMDOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-10(12(14)15)13-7-8-16-9-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3,(H,14,15).
What are the key properties of 2-(2-benzylsulfanylethylamino)propanoic acid?
2-(2-benzylsulfanylethylamino)propanoic acid has a molecular weight of 239.34 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanylethylamino)propanoic acid is sourced from PubChem (CID 46706960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).