1-[amino-(4-propan-2-ylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid

C14H19NO2S — CID 116943125

IUPAC1-[amino-(4-propan-2-ylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Sc1ccc(C(N)C2(C(=O)O)CC2)cc1
InChIInChI=1S/C14H19NO2S/c1-9(2)18-11-5-3-10(4-6-11)12(15)14(7-8-14)13(16)17/h3-6,9,12H,7-8,15H2,1-2H3,(H,16,17)
InChIKeyXYXUAJXUSSKDNE-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.05
Rot. Bonds5

About 1-[amino-(4-propan-2-ylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid

1-[amino-(4-propan-2-ylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116943125) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-[amino-(4-propan-2-ylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[amino-(4-propan-2-ylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid
PubChem CID116943125
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name1-[amino-(4-propan-2-ylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Sc1ccc(C(N)C2(C(=O)O)CC2)cc1
InChIInChI=1S/C14H19NO2S/c1-9(2)18-11-5-3-10(4-6-11)12(15)14(7-8-14)13(16)17/h3-6,9,12H,7-8,15H2,1-2H3,(H,16,17)
InChIKeyXYXUAJXUSSKDNE-UHFFFAOYSA-N
XLogP3.05
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[amino-(4-ethylsulfanylphenyl)methyl]cyclobutane-1-carboxylic acid
CID 116944096
2,3-diamino-3-(4-propan-2-ylsulfanylphenyl)propanoic acid
CID 116942259
1-[amino-(3-aminophenyl)methyl]cyclopropane-1-carboxylic acid
CID 84674164
1-[amino-(3-ethyl-4-methoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116943091
2-chloro-1-(4-propan-2-ylsulfanylphenyl)ethanamine
CID 116937585
2-(4-propan-2-ylsulfanylphenyl)propanoate
CID 78422660
2-(4-propan-2-ylsulfanylphenyl)butanoic acid
CID 16640883
(1S)-1-(4-propan-2-ylsulfanylphenyl)ethanol
CID 78951591
1-amino-N-(4-propan-2-ylsulfanylphenyl)cyclopropane-1-carboxamide
CID 115189626
[1-(aminomethyl)cyclopropyl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 116921275
bis(4-propan-2-ylsulfanylphenyl)methanone
CID 134098559
1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116958179

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(4-propan-2-ylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[amino-(4-propan-2-ylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid (CID 116943125) is 1-[amino-(4-propan-2-ylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[amino-(4-propan-2-ylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[amino-(4-propan-2-ylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid is CC(C)Sc1ccc(C(N)C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[amino-(4-propan-2-ylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is XYXUAJXUSSKDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-9(2)18-11-5-3-10(4-6-11)12(15)14(7-8-14)13(16)17/h3-6,9,12H,7-8,15H2,1-2H3,(H,16,17).
What are the key properties of 1-[amino-(4-propan-2-ylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid?
1-[amino-(4-propan-2-ylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 265.38 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(4-propan-2-ylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116943125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).