4-[3-(2-methylsulfanylpropylamino)-3-oxopropyl]benzoic acid

C14H19NO3S — CID 120551020

IUPAC4-[3-(2-methylsulfanylpropylamino)-3-oxopropyl]benzoic acid
SMILESCSC(C)CNC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO3S/c1-10(19-2)9-15-13(16)8-5-11-3-6-12(7-4-11)14(17)18/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZUPGKZREPZUPAE-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.19
Rot. Bonds7

About 4-[3-(2-methylsulfanylpropylamino)-3-oxopropyl]benzoic acid

4-[3-(2-methylsulfanylpropylamino)-3-oxopropyl]benzoic acid (PubChem CID 120551020) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-[3-(2-methylsulfanylpropylamino)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-methylsulfanylpropylamino)-3-oxopropyl]benzoic acid
PubChem CID120551020
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name4-[3-(2-methylsulfanylpropylamino)-3-oxopropyl]benzoic acid
SMILESCSC(C)CNC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO3S/c1-10(19-2)9-15-13(16)8-5-11-3-6-12(7-4-11)14(17)18/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZUPGKZREPZUPAE-UHFFFAOYSA-N
XLogP2.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764
4-[3-[2-(4-fluorophenoxy)propylamino]-3-oxopropyl]benzoic acid
CID 119186689
4-[3-[(2-hydroxy-3-phenylpropyl)amino]-3-oxopropyl]benzoic acid
CID 119184094
4-[3-(2-ethylsulfonylethylamino)-3-oxopropyl]benzoic acid
CID 119184166
4-(4-methyl-3-oxopentyl)benzoic acid
CID 157191269
4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid
CID 119179231
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
N-[(2R)-2-hydroxypropyl]-3-(4-methylphenyl)propanamide
CID 83032441
4-[3-[(2-methyl-1,3-oxazol-4-yl)methylamino]-3-oxopropyl]benzoic acid
CID 146143246
4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid
CID 119181630
N-(3-amino-2-methylpropyl)-3-(4-methylphenyl)propanamide;hydrochloride
CID 119995634
4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid
CID 120684378

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylsulfanylpropylamino)-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-(2-methylsulfanylpropylamino)-3-oxopropyl]benzoic acid (CID 120551020) is 4-[3-(2-methylsulfanylpropylamino)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-(2-methylsulfanylpropylamino)-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-(2-methylsulfanylpropylamino)-3-oxopropyl]benzoic acid is CSC(C)CNC(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(2-methylsulfanylpropylamino)-3-oxopropyl]benzoic acid?
The InChIKey is ZUPGKZREPZUPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10(19-2)9-15-13(16)8-5-11-3-6-12(7-4-11)14(17)18/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[3-(2-methylsulfanylpropylamino)-3-oxopropyl]benzoic acid?
4-[3-(2-methylsulfanylpropylamino)-3-oxopropyl]benzoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylsulfanylpropylamino)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 120551020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).