(2R)-4-methylsulfanyl-2-[(4-piperidin-1-ylbenzoyl)amino]butanoic acid

C17H24N2O3S — CID 124752186

IUPAC(2R)-4-methylsulfanyl-2-[(4-piperidin-1-ylbenzoyl)amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)c1ccc(N2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C17H24N2O3S/c1-23-12-9-15(17(21)22)18-16(20)13-5-7-14(8-6-13)19-10-3-2-4-11-19/h5-8,15H,2-4,9-12H2,1H3,(H,18,20)(H,21,22)/t15-/m1/s1
InChIKeyITQZAGBYZCMAIH-OAHLLOKOSA-N
MW336.46 g/mol
LogP2.61
Rot. Bonds7

About (2R)-4-methylsulfanyl-2-[(4-piperidin-1-ylbenzoyl)amino]butanoic acid

(2R)-4-methylsulfanyl-2-[(4-piperidin-1-ylbenzoyl)amino]butanoic acid (PubChem CID 124752186) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[(4-piperidin-1-ylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[(4-piperidin-1-ylbenzoyl)amino]butanoic acid
PubChem CID124752186
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(2R)-4-methylsulfanyl-2-[(4-piperidin-1-ylbenzoyl)amino]butanoic acid
SMILESCSCC[C@@H](NC(=O)c1ccc(N2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C17H24N2O3S/c1-23-12-9-15(17(21)22)18-16(20)13-5-7-14(8-6-13)19-10-3-2-4-11-19/h5-8,15H,2-4,9-12H2,1H3,(H,18,20)(H,21,22)/t15-/m1/s1
InChIKeyITQZAGBYZCMAIH-OAHLLOKOSA-N
XLogP2.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-4-methylsulfanyl-2-[(4-piperidin-1-ylbenzoyl)amino]butanoic acid with MolForge

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Related Compounds

N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 35012736
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2R)-2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 9326285
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
4-tert-butyl-N-[(2S)-4-methylsulfanyl-1-(4-morpholin-4-ylanilino)-1-oxobutan-2-yl]benzamide
CID 25353454
(2R)-4-methyl-2-[[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]amino]pentanoic acid
CID 119363797
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43084945
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61157151
N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide
CID 42146908
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282515

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[(4-piperidin-1-ylbenzoyl)amino]butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-[(4-piperidin-1-ylbenzoyl)amino]butanoic acid (CID 124752186) is (2R)-4-methylsulfanyl-2-[(4-piperidin-1-ylbenzoyl)amino]butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[(4-piperidin-1-ylbenzoyl)amino]butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[(4-piperidin-1-ylbenzoyl)amino]butanoic acid is CSCC[C@@H](NC(=O)c1ccc(N2CCCCC2)cc1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[(4-piperidin-1-ylbenzoyl)amino]butanoic acid?
The InChIKey is ITQZAGBYZCMAIH-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-23-12-9-15(17(21)22)18-16(20)13-5-7-14(8-6-13)19-10-3-2-4-11-19/h5-8,15H,2-4,9-12H2,1H3,(H,18,20)(H,21,22)/t15-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[(4-piperidin-1-ylbenzoyl)amino]butanoic acid?
(2R)-4-methylsulfanyl-2-[(4-piperidin-1-ylbenzoyl)amino]butanoic acid has a molecular weight of 336.46 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[(4-piperidin-1-ylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 124752186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).