[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate

C19H19NO5 — CID 2543999

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C19H19NO5/c1-11-4-6-15(12(2)8-11)19(22)25-13(3)18(21)20-14-5-7-16-17(9-14)24-10-23-16/h4-9,13H,10H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyWYJHQPKHZYDKCD-ZDUSSCGKSA-N
MW341.36 g/mol
LogP3.22
Rot. Bonds4

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate (PubChem CID 2543999) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
PubChem CID2543999
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C19H19NO5/c1-11-4-6-15(12(2)8-11)19(22)25-13(3)18(21)20-14-5-7-16-17(9-14)24-10-23-16/h4-9,13H,10H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyWYJHQPKHZYDKCD-ZDUSSCGKSA-N
XLogP3.22
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate with MolForge

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2544003
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556565
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562951
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7373079
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508281
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7796082
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2502804
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 42902670
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 46611228
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596833
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate (CID 2543999) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate is Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate?
The InChIKey is WYJHQPKHZYDKCD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19NO5/c1-11-4-6-15(12(2)8-11)19(22)25-13(3)18(21)20-14-5-7-16-17(9-14)24-10-23-16/h4-9,13H,10H2,1-3H3,(H,20,21)/t13-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate has a molecular weight of 341.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate is sourced from PubChem (CID 2543999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).