ethyl 1-[(2R)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate

C21H31N3O4S — CID 8813448

IUPACethyl 1-[(2R)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H](C)N(C)CC(=O)Nc2ccccc2SC)CC1
InChIInChI=1S/C21H31N3O4S/c1-5-28-21(27)16-10-12-24(13-11-16)20(26)15(2)23(3)14-19(25)22-17-8-6-7-9-18(17)29-4/h6-9,15-16H,5,10-14H2,1-4H3,(H,22,25)/t15-/m1/s1
InChIKeyMVJGDCJZMOHUNH-OAHLLOKOSA-N
MW421.56 g/mol
LogP2.47
Rot. Bonds8

About ethyl 1-[(2R)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate

ethyl 1-[(2R)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate (PubChem CID 8813448) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is ethyl 1-[(2R)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate
PubChem CID8813448
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Nameethyl 1-[(2R)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H](C)N(C)CC(=O)Nc2ccccc2SC)CC1
InChIInChI=1S/C21H31N3O4S/c1-5-28-21(27)16-10-12-24(13-11-16)20(26)15(2)23(3)14-19(25)22-17-8-6-7-9-18(17)29-4/h6-9,15-16H,5,10-14H2,1-4H3,(H,22,25)/t15-/m1/s1
InChIKeyMVJGDCJZMOHUNH-OAHLLOKOSA-N
XLogP2.47
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[(2R)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[(2S)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate
CID 8785410
ethyl 1-[(2R)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoyl]piperidine-4-carboxylate
CID 8912920
ethyl 1-[(2S)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoyl]piperidine-4-carboxylate
CID 8912923
ethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate
CID 8814953
ethyl 1-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoyl]piperidine-3-carboxylate
CID 55525439
ethyl 4-[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]piperazine-1-carboxylate
CID 9166348
ethyl 1-[(2-hydroxyphenyl)carbamoyl]piperidine-4-carboxylate
CID 108871379
(2R)-N-ethyl-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 8814350
ethyl 1-[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931532
ethyl 1-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931239
ethyl 4-[(2-methylsulfanylphenyl)carbamoyl]piperazine-1-carboxylate
CID 3351841
(2R)-N-(2-methoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 7986544

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2R)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate (CID 8813448) is ethyl 1-[(2R)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@@H](C)N(C)CC(=O)Nc2ccccc2SC)CC1.
What is the InChIKey of ethyl 1-[(2R)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate?
The InChIKey is MVJGDCJZMOHUNH-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-5-28-21(27)16-10-12-24(13-11-16)20(26)15(2)23(3)14-19(25)22-17-8-6-7-9-18(17)29-4/h6-9,15-16H,5,10-14H2,1-4H3,(H,22,25)/t15-/m1/s1.
What are the key properties of ethyl 1-[(2R)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate?
ethyl 1-[(2R)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate has a molecular weight of 421.56 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 8813448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).