[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate

C21H24N2O6 — CID 8736269

IUPAC[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)CNC(=O)Cc2ccccc2)cc1OC
InChIInChI=1S/C21H24N2O6/c1-14(21(26)23-16-9-10-17(27-2)18(12-16)28-3)29-20(25)13-22-19(24)11-15-7-5-4-6-8-15/h4-10,12,14H,11,13H2,1-3H3,(H,22,24)(H,23,26)/t14-/m0/s1
InChIKeyQOOWRBJXJAMUMP-AWEZNQCLSA-N
MW400.43 g/mol
LogP1.93
Rot. Bonds9

About [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate

[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate (PubChem CID 8736269) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
PubChem CID8736269
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)CNC(=O)Cc2ccccc2)cc1OC
InChIInChI=1S/C21H24N2O6/c1-14(21(26)23-16-9-10-17(27-2)18(12-16)28-3)29-20(25)13-22-19(24)11-15-7-5-4-6-8-15/h4-10,12,14H,11,13H2,1-3H3,(H,22,24)(H,23,26)/t14-/m0/s1
InChIKeyQOOWRBJXJAMUMP-AWEZNQCLSA-N
XLogP1.93
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 55420565
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8523244
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954499
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8736203
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 46624841
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
CID 9310675
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384515
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8736003
(1-anilino-1-oxopropan-2-yl) 3-[(2-phenylacetyl)amino]propanoate
CID 46695851
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735955
N-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2-phenylacetamide
CID 9468421
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 55424802

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate?
The IUPAC name of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate (CID 8736269) is [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate.
What is the SMILES notation for [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate?
The canonical SMILES for [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate is COc1ccc(NC(=O)[C@H](C)OC(=O)CNC(=O)Cc2ccccc2)cc1OC.
What is the InChIKey of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate?
The InChIKey is QOOWRBJXJAMUMP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-14(21(26)23-16-9-10-17(27-2)18(12-16)28-3)29-20(25)13-22-19(24)11-15-7-5-4-6-8-15/h4-10,12,14H,11,13H2,1-3H3,(H,22,24)(H,23,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate?
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate has a molecular weight of 400.43 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 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-phenylacetyl)amino]acetate is sourced from PubChem (CID 8736269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).