3-[[carboxy-(4-methylsulfanylphenyl)methyl]-ethylamino]propanoic acid

C14H19NO4S — CID 84747020

IUPAC3-[[carboxy-(4-methylsulfanylphenyl)methyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(C(=O)O)c1ccc(SC)cc1
InChIInChI=1S/C14H19NO4S/c1-3-15(9-8-12(16)17)13(14(18)19)10-4-6-11(20-2)7-5-10/h4-7,13H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRYISGTVBLBQYLU-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.33
Rot. Bonds8

About 3-[[carboxy-(4-methylsulfanylphenyl)methyl]-ethylamino]propanoic acid

3-[[carboxy-(4-methylsulfanylphenyl)methyl]-ethylamino]propanoic acid (PubChem CID 84747020) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[[carboxy-(4-methylsulfanylphenyl)methyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[carboxy-(4-methylsulfanylphenyl)methyl]-ethylamino]propanoic acid
PubChem CID84747020
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-[[carboxy-(4-methylsulfanylphenyl)methyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(C(=O)O)c1ccc(SC)cc1
InChIInChI=1S/C14H19NO4S/c1-3-15(9-8-12(16)17)13(14(18)19)10-4-6-11(20-2)7-5-10/h4-7,13H,3,8-9H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRYISGTVBLBQYLU-UHFFFAOYSA-N
XLogP2.33
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[carboxy-(4-ethoxyphenyl)methyl]-ethylamino]propanoic acid
CID 82345083
3-[[carboxy-(3-ethoxyphenyl)methyl]-ethylamino]propanoic acid
CID 84748312
2-[ethyl(2-hydroxyethyl)amino]-2-(4-ethylphenyl)acetic acid
CID 84748015
2-(diethylamino)-2-[4-(difluoromethyl)phenyl]acetic acid
CID 115525080
2-[acetyl(propan-2-yl)amino]-2-(4-methylsulfanylphenyl)acetic acid
CID 63704292
(2R)-2-(diethylamino)-2-phenylacetic acid;hydrochloride
CID 66750067
2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid
CID 84747006
2-[butyl(ethyl)amino]-2-(4-tert-butylphenyl)acetic acid
CID 84749031
2-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-(4-methylsulfanylphenyl)acetic acid
CID 72917030
3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
CID 60989458
3-[[carboxy-(4-hydroxyphenyl)methyl]-methylamino]propanoic acid
CID 84750142
2-[butyl(ethyl)amino]-2-(3,4-difluorophenyl)acetic acid
CID 84747042

Frequently Asked Questions

What is the IUPAC name of 3-[[carboxy-(4-methylsulfanylphenyl)methyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[carboxy-(4-methylsulfanylphenyl)methyl]-ethylamino]propanoic acid (CID 84747020) is 3-[[carboxy-(4-methylsulfanylphenyl)methyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[carboxy-(4-methylsulfanylphenyl)methyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[carboxy-(4-methylsulfanylphenyl)methyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(C(=O)O)c1ccc(SC)cc1.
What is the InChIKey of 3-[[carboxy-(4-methylsulfanylphenyl)methyl]-ethylamino]propanoic acid?
The InChIKey is RYISGTVBLBQYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-15(9-8-12(16)17)13(14(18)19)10-4-6-11(20-2)7-5-10/h4-7,13H,3,8-9H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[carboxy-(4-methylsulfanylphenyl)methyl]-ethylamino]propanoic acid?
3-[[carboxy-(4-methylsulfanylphenyl)methyl]-ethylamino]propanoic acid has a molecular weight of 297.38 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[carboxy-(4-methylsulfanylphenyl)methyl]-ethylamino]propanoic acid is sourced from PubChem (CID 84747020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).