3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid

C13H19NO2S — CID 79227461

IUPAC3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid
SMILESCCN(CCSc1ccccc1)CCC(=O)O
InChIInChI=1S/C13H19NO2S/c1-2-14(9-8-13(15)16)10-11-17-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,15,16)
InChIKeyKCSLQGKNJQPJPQ-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.58
Rot. Bonds8

About 3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid

3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid (PubChem CID 79227461) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid
PubChem CID79227461
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid
SMILESCCN(CCSc1ccccc1)CCC(=O)O
InChIInChI=1S/C13H19NO2S/c1-2-14(9-8-13(15)16)10-11-17-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,15,16)
InChIKeyKCSLQGKNJQPJPQ-UHFFFAOYSA-N
XLogP2.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-phenylsulfanylethyl(propyl)amino]acetic acid
CID 79227310
2-(2-bromoethoxy)-N-ethyl-N-(2-phenylsulfanylethyl)ethanamine
CID 114263726
N,N,N',N'-tetrakis(2-phenylsulfanylethyl)ethane-1,2-diamine
CID 15762909
3-[ethyl(2-phenylsulfanylethyl)amino]butanoic acid
CID 79228922
2-[(2-amino-2-oxoethyl)-(2-phenylsulfanylethyl)amino]acetamide
CID 78993194
N-ethyl-2-methyl-N-(2-phenylsulfanylethyl)butan-1-amine
CID 79481980
3-[tert-butyl(3-phenylsulfanylpropanoyl)amino]propanoic acid
CID 60826967
3-[ethyl(2-phenylsulfanylethyl)amino]-2-methylpropanethioamide
CID 79222046
11-phenylsulfanylundecanoic acid
CID 4109674
2-[ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
CID 61011878
3-[(3-anilino-3-oxopropyl)-ethylamino]-N-phenylpropanamide
CID 171553811
N-ethyl-N-phenyl-3-phenylsulfanylpropanamide
CID 132965267

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid (CID 79227461) is 3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid is CCN(CCSc1ccccc1)CCC(=O)O.
What is the InChIKey of 3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid?
The InChIKey is KCSLQGKNJQPJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-14(9-8-13(15)16)10-11-17-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,15,16).
What are the key properties of 3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid?
3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid is sourced from PubChem (CID 79227461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).