1-amino-3-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid

C13H17NO2S — CID 79654079

IUPAC1-amino-3-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESCc1ccc(SC2CCC(N)(C(=O)O)C2)cc1
InChIInChI=1S/C13H17NO2S/c1-9-2-4-10(5-3-9)17-11-6-7-13(14,8-11)12(15)16/h2-5,11H,6-8,14H2,1H3,(H,15,16)
InChIKeyCGFZUHXLHBVEEU-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.42
Rot. Bonds3

About 1-amino-3-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid

1-amino-3-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid (PubChem CID 79654079) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-amino-3-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
PubChem CID79654079
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name1-amino-3-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESCc1ccc(SC2CCC(N)(C(=O)O)C2)cc1
InChIInChI=1S/C13H17NO2S/c1-9-2-4-10(5-3-9)17-11-6-7-13(14,8-11)12(15)16/h2-5,11H,6-8,14H2,1H3,(H,15,16)
InChIKeyCGFZUHXLHBVEEU-UHFFFAOYSA-N
XLogP2.42
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-2-benzyl-4-methylsulfanylbutanoic acid
CID 145983317
(S)-2-Amino-5-m-tolylsulfanyl-pentanoic acid
CID 10610048
(2R)-2-amino-2-benzyl-4-methylsulfanylbutanoic acid
CID 12085165
2-Amino-3-[4-(methylsulfanyl)phenyl]propanoic acid
CID 3938092
S-p-tolyl-l-homocysteine
CID 129661963
4-Amino-2-(4-methylphenylthio)cyclopentanecarboxylic acid
CID 129880549
2-Amino-6-(3,4-difluorophenyl)sulfanyl-2-methylhexanoic acid
CID 61929921
2-Amino-6-(4-fluorophenyl)sulfanyl-2-methylhexanoic acid
CID 61932759
2-Amino-5-(4-fluorophenyl)sulfanyl-2-methylpentanoic acid
CID 61932960
2-Amino-6-(2-fluorophenyl)sulfanyl-2-methylhexanoic acid
CID 61933328
2-Amino-5-(2-fluorophenyl)sulfanyl-2-methylpentanoic acid
CID 61933329
2-Amino-6-(2,4-difluorophenyl)sulfanyl-2-methylhexanoic acid
CID 61934649

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-amino-3-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid (CID 79654079) is 1-amino-3-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid is Cc1ccc(SC2CCC(N)(C(=O)O)C2)cc1.
What is the InChIKey of 1-amino-3-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid?
The InChIKey is CGFZUHXLHBVEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-9-2-4-10(5-3-9)17-11-6-7-13(14,8-11)12(15)16/h2-5,11H,6-8,14H2,1H3,(H,15,16).
What are the key properties of 1-amino-3-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid?
1-amino-3-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid has a molecular weight of 251.35 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-methylphenyl)sulfanylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 79654079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).