(2R,3R)-2-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-3-carboxylic acid

C18H24N2O4S — CID 122114902

IUPAC(2R,3R)-2-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)CSCC(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)cc1
InChIInChI=1S/C18H24N2O4S/c1-12-5-7-14(8-6-12)19-16(21)10-25-11-17(22)20-9-3-4-15(13(20)2)18(23)24/h5-8,13,15H,3-4,9-11H2,1-2H3,(H,19,21)(H,23,24)/t13-,15-/m1/s1
InChIKeyLJRMVRLVDQHRDA-UKRRQHHQSA-N
MW364.47 g/mol
LogP2.38
Rot. Bonds6

About (2R,3R)-2-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-3-carboxylic acid (PubChem CID 122114902) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-3-carboxylic acid
PubChem CID122114902
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Name(2R,3R)-2-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)CSCC(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)cc1
InChIInChI=1S/C18H24N2O4S/c1-12-5-7-14(8-6-12)19-16(21)10-25-11-17(22)20-9-3-4-15(13(20)2)18(23)24/h5-8,13,15H,3-4,9-11H2,1-2H3,(H,19,21)(H,23,24)/t13-,15-/m1/s1
InChIKeyLJRMVRLVDQHRDA-UKRRQHHQSA-N
XLogP2.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 51151586
2-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride
CID 119436652
(2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid
CID 122115743
2-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 32906737
2-methyl-1-[2-(4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 79371911
2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 36673962
N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetamide
CID 39580438
(2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114889
N-(4-methylphenyl)-2-(2-oxo-2-piperazin-1-ylethyl)sulfanylacetamide
CID 39162201
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methylpiperidin-3-yl)acetamide
CID 120574349
N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanylacetamide
CID 8880850
2-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 51873297

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-3-carboxylic acid (CID 122114902) is (2R,3R)-2-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-3-carboxylic acid is Cc1ccc(NC(=O)CSCC(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)cc1.
What is the InChIKey of (2R,3R)-2-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-3-carboxylic acid?
The InChIKey is LJRMVRLVDQHRDA-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-12-5-7-14(8-6-12)19-16(21)10-25-11-17(22)20-9-3-4-15(13(20)2)18(23)24/h5-8,13,15H,3-4,9-11H2,1-2H3,(H,19,21)(H,23,24)/t13-,15-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-3-carboxylic acid has a molecular weight of 364.47 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122114902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).