[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate

C20H22FNO6 — CID 8935769

IUPAC[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](C)Oc2ccc(F)cc2)cc1OC
InChIInChI=1S/C20H22FNO6/c1-12(19(23)22-15-7-10-17(25-3)18(11-15)26-4)28-20(24)13(2)27-16-8-5-14(21)6-9-16/h5-13H,1-4H3,(H,22,23)/t12-,13+/m1/s1
InChIKeyZFBWBFRDDBYAGP-OLZOCXBDSA-N
MW391.40 g/mol
LogP3.18
Rot. Bonds8

About [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate

[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate (PubChem CID 8935769) has the molecular formula C20H22FNO6 and a molecular weight of 391.40 g/mol. Its IUPAC name is [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate
PubChem CID8935769
Molecular FormulaC20H22FNO6
Molecular Weight391.40 g/mol
Exact Mass391.14
IUPAC Name[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](C)Oc2ccc(F)cc2)cc1OC
InChIInChI=1S/C20H22FNO6/c1-12(19(23)22-15-7-10-17(25-3)18(11-15)26-4)28-20(24)13(2)27-16-8-5-14(21)6-9-16/h5-13H,1-4H3,(H,22,23)/t12-,13+/m1/s1
InChIKeyZFBWBFRDDBYAGP-OLZOCXBDSA-N
XLogP3.18
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8935528
N-(3,4-dimethoxyphenyl)-2-(3-fluorophenoxy)propanamide
CID 51233943
(2R)-2-(4-chlorophenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 2088418
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(4-fluorophenoxy)propanoate
CID 42902776
(2S)-2-(2-bromo-4-fluorophenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 8728755
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 8574804
(2R)-2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3,4-dimethoxyphenyl)propanamide
CID 26561785
N-(3,4-dimethoxyphenyl)-2-(3,5-dimethylphenoxy)propanamide
CID 24511211
[(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate
CID 9487294
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8935711
(2S)-2-(4-chloro-3-methylphenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 26802583
4-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]oxybenzamide
CID 7931427

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate?
The IUPAC name of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate (CID 8935769) is [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate.
What is the SMILES notation for [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate?
The canonical SMILES for [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate is COc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](C)Oc2ccc(F)cc2)cc1OC.
What is the InChIKey of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate?
The InChIKey is ZFBWBFRDDBYAGP-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H22FNO6/c1-12(19(23)22-15-7-10-17(25-3)18(11-15)26-4)28-20(24)13(2)27-16-8-5-14(21)6-9-16/h5-13H,1-4H3,(H,22,23)/t12-,13+/m1/s1.
What are the key properties of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate?
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate has a molecular weight of 391.40 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-fluorophenoxy)propanoate is sourced from PubChem (CID 8935769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).