2-O-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 6-O-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate

C27H27N3O6 — CID 29248727

IUPAC2-O-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 6-O-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate
SMILESC[C@H](OC(=O)c1cccc(C(=O)O[C@H](C)C(=O)N(C)c2ccccc2)n1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C27H27N3O6/c1-18(24(31)29(3)20-12-7-5-8-13-20)35-26(33)22-16-11-17-23(28-22)27(34)36-19(2)25(32)30(4)21-14-9-6-10-15-21/h5-19H,1-4H3/t18-,19+
InChIKeyVSAHICUXWXIXQX-KDURUIRLSA-N
MW489.53 g/mol
LogP3.50
Rot. Bonds8

About 2-O-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 6-O-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate

2-O-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 6-O-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate (PubChem CID 29248727) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-O-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 6-O-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 6-O-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate
PubChem CID29248727
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Name2-O-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 6-O-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate
SMILESC[C@H](OC(=O)c1cccc(C(=O)O[C@H](C)C(=O)N(C)c2ccccc2)n1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C27H27N3O6/c1-18(24(31)29(3)20-12-7-5-8-13-20)35-26(33)22-16-11-17-23(28-22)27(34)36-19(2)25(32)30(4)21-14-9-6-10-15-21/h5-19H,1-4H3/t18-,19+
InChIKeyVSAHICUXWXIXQX-KDURUIRLSA-N
XLogP3.50
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-O-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 6-O-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate with MolForge

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Related Compounds

[1-(N-methylanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734895
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626159
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797953
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55318611
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833968
[1-(N-methylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 6915166
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 7376908
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 47009502
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137569
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2519746
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 2528641
[1-(N-methylanilino)-1-oxopropan-2-yl] 2,6-dimethylquinoline-3-carboxylate
CID 55466850

Frequently Asked Questions

What is the IUPAC name of 2-O-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 6-O-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate?
The IUPAC name of 2-O-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 6-O-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate (CID 29248727) is 2-O-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 6-O-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate.
What is the SMILES notation for 2-O-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 6-O-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate?
The canonical SMILES for 2-O-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 6-O-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate is C[C@H](OC(=O)c1cccc(C(=O)O[C@H](C)C(=O)N(C)c2ccccc2)n1)C(=O)N(C)c1ccccc1.
What is the InChIKey of 2-O-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 6-O-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate?
The InChIKey is VSAHICUXWXIXQX-KDURUIRLSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-18(24(31)29(3)20-12-7-5-8-13-20)35-26(33)22-16-11-17-23(28-22)27(34)36-19(2)25(32)30(4)21-14-9-6-10-15-21/h5-19H,1-4H3/t18-,19+.
What are the key properties of 2-O-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 6-O-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate?
2-O-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 6-O-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate has a molecular weight of 489.53 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 6-O-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate is sourced from PubChem (CID 29248727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).