3-[1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid

C18H26N2O3S — CID 122101195

IUPAC3-[1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
SMILESCSc1cccc(NC(=O)C(C)N2CCCC(CCC(=O)O)C2)c1
InChIInChI=1S/C18H26N2O3S/c1-13(18(23)19-15-6-3-7-16(11-15)24-2)20-10-4-5-14(12-20)8-9-17(21)22/h3,6-7,11,13-14H,4-5,8-10,12H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyMSXYWHHBHQLMDJ-UHFFFAOYSA-N
MW350.48 g/mol
LogP3.31
Rot. Bonds7

About 3-[1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid

3-[1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid (PubChem CID 122101195) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 3-[1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
PubChem CID122101195
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name3-[1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
SMILESCSc1cccc(NC(=O)C(C)N2CCCC(CCC(=O)O)C2)c1
InChIInChI=1S/C18H26N2O3S/c1-13(18(23)19-15-6-3-7-16(11-15)24-2)20-10-4-5-14(12-20)8-9-17(21)22/h3,6-7,11,13-14H,4-5,8-10,12H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyMSXYWHHBHQLMDJ-UHFFFAOYSA-N
XLogP3.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101314
3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101313
3-[1-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101242
N-(3-aminophenyl)-2-[3-(methoxymethyl)piperidin-1-yl]propanamide
CID 106586020
3-[1-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]piperidin-3-yl]propanoic acid
CID 122100950
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylsulfanylphenyl)propanamide
CID 86932995
(3S,4S)-1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954493
1-[1-(3-chloroanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-3-carboxamide
CID 17498457
(2S)-N-(3-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]propanamide
CID 8903614
N-[3-[[(2R)-2-(azepan-1-yl)propanoyl]amino]phenyl]cyclopropanecarboxamide
CID 95352627
N-[4-(aminomethyl)phenyl]-2-[3-(hydroxymethyl)piperidin-1-yl]propanamide
CID 43590166
N,N-diethyl-3-[2-[3-(phenoxymethyl)piperidin-1-yl]propanoylamino]benzamide
CID 86972166

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid (CID 122101195) is 3-[1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid is CSc1cccc(NC(=O)C(C)N2CCCC(CCC(=O)O)C2)c1.
What is the InChIKey of 3-[1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid?
The InChIKey is MSXYWHHBHQLMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-13(18(23)19-15-6-3-7-16(11-15)24-2)20-10-4-5-14(12-20)8-9-17(21)22/h3,6-7,11,13-14H,4-5,8-10,12H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 3-[1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid?
3-[1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid has a molecular weight of 350.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 122101195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).