1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid

C14H17NO3S — CID 113311981

IUPAC1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1SCC(=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C14H17NO3S/c1-10-4-2-3-5-11(10)19-8-12(16)15-9-14(6-7-14)13(17)18/h2-5H,6-9H2,1H3,(H,15,16)(H,17,18)
InChIKeySWEAAVNIKHQGIO-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.07
Rot. Bonds6

About 1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid

1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 113311981) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID113311981
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1SCC(=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C14H17NO3S/c1-10-4-2-3-5-11(10)19-8-12(16)15-9-14(6-7-14)13(17)18/h2-5H,6-9H2,1H3,(H,15,16)(H,17,18)
InChIKeySWEAAVNIKHQGIO-UHFFFAOYSA-N
XLogP2.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544916
4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120543228
4-[[[2-(2,4-dimethylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541962
1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362768
2-(2-methylphenyl)sulfanyl-N-[(1-piperidin-1-ium-1-ylcyclohexyl)methyl]acetamide
CID 2481504
1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449302
2-(2-methylphenyl)sulfanyl-N-[(2S)-2-phenylpropyl]acetamide
CID 9302261
N-[(2-methylphenyl)methyl]-2-(2-methylphenyl)sulfanylacetamide
CID 9104654
1-[[[2-(2-methylphenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81367155
N-[3-(methylamino)propyl]-2-(2-methylphenyl)sulfanylacetamide;hydrochloride
CID 119430704
2-(2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 114618800
1-[[(2-phenylacetyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449471

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 113311981) is 1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid is Cc1ccccc1SCC(=O)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is SWEAAVNIKHQGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10-4-2-3-5-11(10)19-8-12(16)15-9-14(6-7-14)13(17)18/h2-5H,6-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid?
1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 113311981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).