2-[2-(2-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid

C13H17NO3S — CID 113466336

IUPAC2-[2-(2-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid
SMILESCSC(C)CNC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C13H17NO3S/c1-9(18-2)8-14-12(15)7-10-5-3-4-6-11(10)13(16)17/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLTQFUGGUYWWKTQ-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.79
Rot. Bonds6

About 2-[2-(2-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid

2-[2-(2-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid (PubChem CID 113466336) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[2-(2-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid
PubChem CID113466336
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-[2-(2-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid
SMILESCSC(C)CNC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C13H17NO3S/c1-9(18-2)8-14-12(15)7-10-5-3-4-6-11(10)13(16)17/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyLTQFUGGUYWWKTQ-UHFFFAOYSA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[2-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
CID 113431503
2-[2-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2-oxoethyl]benzoic acid
CID 107214934
2-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid
CID 113354272
2-[2-oxo-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]ethyl]benzoic acid
CID 115923717
2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid
CID 112568591
2-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]benzoic acid
CID 113431494
2-(3-hydroxyphenyl)-N-(2-methylsulfanylpropyl)acetamide
CID 115760554
2-[[[3-(2-methylpropylamino)-3-oxopropyl]amino]methyl]benzoic acid
CID 103263386
2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid
CID 104601328
2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid
CID 115923567
phenyl N-(2-methylsulfanylpropyl)carbamate
CID 115759417
2-[2-(octylamino)-2-oxoethyl]benzoic acid
CID 104601721

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-(2-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid (CID 113466336) is 2-[2-(2-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-(2-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid is CSC(C)CNC(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(2-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid?
The InChIKey is LTQFUGGUYWWKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(18-2)8-14-12(15)7-10-5-3-4-6-11(10)13(16)17/h3-6,9H,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(2-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid?
2-[2-(2-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid has a molecular weight of 267.35 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 113466336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).