[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate

C21H25NO6 — CID 9310675

IUPAC[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
SMILESCOc1ccc(C)cc1CC(=O)O[C@@H](C)C(=O)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H25NO6/c1-13-6-8-17(25-3)15(10-13)11-20(23)28-14(2)21(24)22-16-7-9-18(26-4)19(12-16)27-5/h6-10,12,14H,11H2,1-5H3,(H,22,24)/t14-/m0/s1
InChIKeyZPCBFNHWTJTUMJ-AWEZNQCLSA-N
MW387.43 g/mol
LogP3.13
Rot. Bonds8

About [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate

[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate (PubChem CID 9310675) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
PubChem CID9310675
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
SMILESCOc1ccc(C)cc1CC(=O)O[C@@H](C)C(=O)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H25NO6/c1-13-6-8-17(25-3)15(10-13)11-20(23)28-14(2)21(24)22-16-7-9-18(26-4)19(12-16)27-5/h6-10,12,14H,11H2,1-5H3,(H,22,24)/t14-/m0/s1
InChIKeyZPCBFNHWTJTUMJ-AWEZNQCLSA-N
XLogP3.13
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
CID 9310634
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
CID 9310631
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
CID 9310669
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 46624841
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8886294
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534348
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8886114
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 46630104
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8736269
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766423
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7765594
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616935

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate?
The IUPAC name of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate (CID 9310675) is [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate.
What is the SMILES notation for [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate?
The canonical SMILES for [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate is COc1ccc(C)cc1CC(=O)O[C@@H](C)C(=O)Nc1ccc(OC)c(OC)c1.
What is the InChIKey of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate?
The InChIKey is ZPCBFNHWTJTUMJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25NO6/c1-13-6-8-17(25-3)15(10-13)11-20(23)28-14(2)21(24)22-16-7-9-18(26-4)19(12-16)27-5/h6-10,12,14H,11H2,1-5H3,(H,22,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate?
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate has a molecular weight of 387.43 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate is sourced from PubChem (CID 9310675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).