2-[2-[(2-methylsulfanylcyclohexyl)amino]-2-oxoethyl]benzoic acid

C16H21NO3S — CID 103932697

IUPAC2-[2-[(2-methylsulfanylcyclohexyl)amino]-2-oxoethyl]benzoic acid
SMILESCSC1CCCCC1NC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C16H21NO3S/c1-21-14-9-5-4-8-13(14)17-15(18)10-11-6-2-3-7-12(11)16(19)20/h2-3,6-7,13-14H,4-5,8-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyMZXDBLUOJKHCQT-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.72
Rot. Bonds5

About 2-[2-[(2-methylsulfanylcyclohexyl)amino]-2-oxoethyl]benzoic acid

2-[2-[(2-methylsulfanylcyclohexyl)amino]-2-oxoethyl]benzoic acid (PubChem CID 103932697) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-[2-[(2-methylsulfanylcyclohexyl)amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(2-methylsulfanylcyclohexyl)amino]-2-oxoethyl]benzoic acid
PubChem CID103932697
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name2-[2-[(2-methylsulfanylcyclohexyl)amino]-2-oxoethyl]benzoic acid
SMILESCSC1CCCCC1NC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C16H21NO3S/c1-21-14-9-5-4-8-13(14)17-15(18)10-11-6-2-3-7-12(11)16(19)20/h2-3,6-7,13-14H,4-5,8-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyMZXDBLUOJKHCQT-UHFFFAOYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(6-Methylheptan-2-ylamino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 42933296
2-{[2-(Cyclohexylamino)-2-oxoethyl]thio}benzoic acid
CID 726046
2-{[N-(2-phenylethyl)carbamoyl]methylthio}benzoic acid
CID 723799
2-fluoro-6-[((S)-1-phenyl-propylcarbamoyl)-methyl]-benzoic acid
CID 57733407
3-Fluoro-2-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoic acid
CID 66722466
2-Fluoro-6-(1-methylsulfanylpropan-2-ylcarbamoyl)benzoic acid
CID 66722467
2-Fluoro-6-[2-oxo-2-(3-phenylpropylamino)ethyl]benzoic acid
CID 67295929
2-[2-Oxo-2-(3-phenylpropylamino)ethyl]-6-(trifluoromethyl)benzoic acid
CID 68721085
2-[2-[(1-Amino-1-oxopropan-2-yl)amino]-2-oxoethyl]benzoic acid
CID 104601346
2-(2-((2-Carboxy-1-(3-fluorophenyl)ethyl)amino)-2-oxoethyl)benzoic acid
CID 60175885
2-(2-((2-Carboxy-1-(4-fluorophenyl)ethyl)amino)-2-oxoethyl)benzoic acid
CID 60179081
2-[2-[[(1S)-2-carboxy-1-(3-fluorophenyl)ethyl]amino]-2-oxoethyl]benzoic acid
CID 95858985

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylsulfanylcyclohexyl)amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[(2-methylsulfanylcyclohexyl)amino]-2-oxoethyl]benzoic acid (CID 103932697) is 2-[2-[(2-methylsulfanylcyclohexyl)amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(2-methylsulfanylcyclohexyl)amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[(2-methylsulfanylcyclohexyl)amino]-2-oxoethyl]benzoic acid is CSC1CCCCC1NC(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[(2-methylsulfanylcyclohexyl)amino]-2-oxoethyl]benzoic acid?
The InChIKey is MZXDBLUOJKHCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-21-14-9-5-4-8-13(14)17-15(18)10-11-6-2-3-7-12(11)16(19)20/h2-3,6-7,13-14H,4-5,8-10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2-[(2-methylsulfanylcyclohexyl)amino]-2-oxoethyl]benzoic acid?
2-[2-[(2-methylsulfanylcyclohexyl)amino]-2-oxoethyl]benzoic acid has a molecular weight of 307.41 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylsulfanylcyclohexyl)amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 103932697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).