[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate

C20H19N3O6 — CID 8999392

IUPAC[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(-c3nnco3)cc2)cc1OC
InChIInChI=1S/C20H19N3O6/c1-12(18(24)22-15-8-9-16(26-2)17(10-15)27-3)29-20(25)14-6-4-13(5-7-14)19-23-21-11-28-19/h4-12H,1-3H3,(H,22,24)/t12-/m0/s1
InChIKeyHMSIOZJHIDBCPW-LBPRGKRZSA-N
MW397.39 g/mol
LogP2.94
Rot. Bonds7

About [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate

[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate (PubChem CID 8999392) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
PubChem CID8999392
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(-c3nnco3)cc2)cc1OC
InChIInChI=1S/C20H19N3O6/c1-12(18(24)22-15-8-9-16(26-2)17(10-15)27-3)29-20(25)14-6-4-13(5-7-14)19-23-21-11-28-19/h4-12H,1-3H3,(H,22,24)/t12-/m0/s1
InChIKeyHMSIOZJHIDBCPW-LBPRGKRZSA-N
XLogP2.94
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418035
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999397
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2099281
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 42935829
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999365
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8925511
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999415
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383459
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999438
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011548
3-methoxy-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]-4-propan-2-yloxybenzamide
CID 86983478
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999350

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate?
The IUPAC name of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate (CID 8999392) is [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate.
What is the SMILES notation for [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate?
The canonical SMILES for [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate is COc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(-c3nnco3)cc2)cc1OC.
What is the InChIKey of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate?
The InChIKey is HMSIOZJHIDBCPW-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-12(18(24)22-15-8-9-16(26-2)17(10-15)27-3)29-20(25)14-6-4-13(5-7-14)19-23-21-11-28-19/h4-12H,1-3H3,(H,22,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate?
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate has a molecular weight of 397.39 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate is sourced from PubChem (CID 8999392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).