[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate

C20H23N3O4S — CID 7028412

IUPAC[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cc(C)ccn1
InChIInChI=1S/C20H23N3O4S/c1-14-8-10-21-17(12-14)23-18(24)13-27-20(26)16(9-11-28-2)22-19(25)15-6-4-3-5-7-15/h3-8,10,12,16H,9,11,13H2,1-2H3,(H,22,25)(H,21,23,24)/t16-/m1/s1
InChIKeyLLQDJIZAVJMFRS-MRXNPFEDSA-N
MW401.49 g/mol
LogP2.42
Rot. Bonds9

About [2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate

[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate (PubChem CID 7028412) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is [2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
PubChem CID7028412
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cc(C)ccn1
InChIInChI=1S/C20H23N3O4S/c1-14-8-10-21-17(12-14)23-18(24)13-27-20(26)16(9-11-28-2)22-19(25)15-6-4-3-5-7-15/h3-8,10,12,16H,9,11,13H2,1-2H3,(H,22,25)(H,21,23,24)/t16-/m1/s1
InChIKeyLLQDJIZAVJMFRS-MRXNPFEDSA-N
XLogP2.42
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191259
[2-(3,4-dimethylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191225
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2097452
[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 51448622
ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate
CID 51448629
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 2098198
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191240
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 2915351
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2168849
[2-(butan-2-ylamino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 42903335
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate?
The IUPAC name of [2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate (CID 7028412) is [2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate?
The canonical SMILES for [2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate is CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1cc(C)ccn1.
What is the InChIKey of [2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate?
The InChIKey is LLQDJIZAVJMFRS-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-14-8-10-21-17(12-14)23-18(24)13-27-20(26)16(9-11-28-2)22-19(25)15-6-4-3-5-7-15/h3-8,10,12,16H,9,11,13H2,1-2H3,(H,22,25)(H,21,23,24)/t16-/m1/s1.
What are the key properties of [2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate?
[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate has a molecular weight of 401.49 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate is sourced from PubChem (CID 7028412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).