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

C14H21NO2S — CID 79228922

IUPAC3-[ethyl(2-phenylsulfanylethyl)amino]butanoic acid
SMILESCCN(CCSc1ccccc1)C(C)CC(=O)O
InChIInChI=1S/C14H21NO2S/c1-3-15(12(2)11-14(16)17)9-10-18-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3,(H,16,17)
InChIKeyZCSGMULLAWDNNC-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.96
Rot. Bonds8

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

3-[ethyl(2-phenylsulfanylethyl)amino]butanoic acid (PubChem CID 79228922) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 3-[ethyl(2-phenylsulfanylethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl(2-phenylsulfanylethyl)amino]butanoic acid
PubChem CID79228922
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name3-[ethyl(2-phenylsulfanylethyl)amino]butanoic acid
SMILESCCN(CCSc1ccccc1)C(C)CC(=O)O
InChIInChI=1S/C14H21NO2S/c1-3-15(12(2)11-14(16)17)9-10-18-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3,(H,16,17)
InChIKeyZCSGMULLAWDNNC-UHFFFAOYSA-N
XLogP2.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl(3-phenylpropyl)amino]butanoic acid
CID 62826742
3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid
CID 62822273
3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid
CID 79227461
2-[2-phenylsulfanylethyl(propyl)amino]acetic acid
CID 79227310
3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid
CID 65060655
N-(2-methoxyethyl)-N-(2-phenylsulfanylethyl)butan-2-amine
CID 78993247
3-chloro-N-(2-phenylsulfanylethyl)-N-propan-2-ylpropan-1-amine
CID 79229117
3-[2-(4-ethoxyphenoxy)ethyl-ethylamino]butanoic acid
CID 62826031
3-[2-(4-chlorophenoxy)ethyl-ethylamino]butanoic acid
CID 62828347
3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid
CID 62827483
3-[[3-(difluoromethyl)phenyl]methyl-ethylamino]butanoic acid
CID 113329340
N-ethyl-2-methyl-N-(2-phenylsulfanylethyl)butan-1-amine
CID 79481980

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-phenylsulfanylethyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl(2-phenylsulfanylethyl)amino]butanoic acid (CID 79228922) is 3-[ethyl(2-phenylsulfanylethyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl(2-phenylsulfanylethyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl(2-phenylsulfanylethyl)amino]butanoic acid is CCN(CCSc1ccccc1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl(2-phenylsulfanylethyl)amino]butanoic acid?
The InChIKey is ZCSGMULLAWDNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-3-15(12(2)11-14(16)17)9-10-18-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3,(H,16,17).
What are the key properties of 3-[ethyl(2-phenylsulfanylethyl)amino]butanoic acid?
3-[ethyl(2-phenylsulfanylethyl)amino]butanoic acid has a molecular weight of 267.39 g/mol, XLogP of 2.96, 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]butanoic acid is sourced from PubChem (CID 79228922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).