4-[[methyl(thiolan-2-ylmethylcarbamoyl)amino]methyl]benzoic acid

C15H20N2O3S — CID 80584029

IUPAC4-[[methyl(thiolan-2-ylmethylcarbamoyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)NCC1CCCS1
InChIInChI=1S/C15H20N2O3S/c1-17(15(20)16-9-13-3-2-8-21-13)10-11-4-6-12(7-5-11)14(18)19/h4-7,13H,2-3,8-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyUQZAAOWGHDDEKP-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.42
Rot. Bonds5

About 4-[[methyl(thiolan-2-ylmethylcarbamoyl)amino]methyl]benzoic acid

4-[[methyl(thiolan-2-ylmethylcarbamoyl)amino]methyl]benzoic acid (PubChem CID 80584029) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-[[methyl(thiolan-2-ylmethylcarbamoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl(thiolan-2-ylmethylcarbamoyl)amino]methyl]benzoic acid
PubChem CID80584029
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name4-[[methyl(thiolan-2-ylmethylcarbamoyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)NCC1CCCS1
InChIInChI=1S/C15H20N2O3S/c1-17(15(20)16-9-13-3-2-8-21-13)10-11-4-6-12(7-5-11)14(18)19/h4-7,13H,2-3,8-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyUQZAAOWGHDDEKP-UHFFFAOYSA-N
XLogP2.42
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(thiolan-2-ylmethylcarbamoylamino)ethyl]benzoic acid
CID 80584030
4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid
CID 61187959
4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid
CID 60977930
4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid
CID 114617979
4-[[(3-ethylthiophene-2-carbonyl)-methylamino]methyl]benzoic acid
CID 61357225
4-[[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]methyl]benzoic acid
CID 81369065
4-[[2-carbamoyloxyethylcarbamoyl(methyl)amino]methyl]benzoic acid
CID 83205895
4-[[3-methoxypropylcarbamoyl(methyl)amino]methyl]benzoic acid
CID 61196142
4-[[[cyclopropylmethyl(methyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61209581
2-[4-chloro-N-(thiolan-2-ylmethylcarbamoyl)anilino]acetic acid
CID 80584033
4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 122019621
4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61187481

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(thiolan-2-ylmethylcarbamoyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl(thiolan-2-ylmethylcarbamoyl)amino]methyl]benzoic acid (CID 80584029) is 4-[[methyl(thiolan-2-ylmethylcarbamoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl(thiolan-2-ylmethylcarbamoyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl(thiolan-2-ylmethylcarbamoyl)amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)NCC1CCCS1.
What is the InChIKey of 4-[[methyl(thiolan-2-ylmethylcarbamoyl)amino]methyl]benzoic acid?
The InChIKey is UQZAAOWGHDDEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-17(15(20)16-9-13-3-2-8-21-13)10-11-4-6-12(7-5-11)14(18)19/h4-7,13H,2-3,8-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-[[methyl(thiolan-2-ylmethylcarbamoyl)amino]methyl]benzoic acid?
4-[[methyl(thiolan-2-ylmethylcarbamoyl)amino]methyl]benzoic acid has a molecular weight of 308.40 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(thiolan-2-ylmethylcarbamoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 80584029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).