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

C21H21NO7 — CID 7855072

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H21NO7/c1-3-17(23)14-4-7-16(8-5-14)26-11-20(24)29-13(2)21(25)22-15-6-9-18-19(10-15)28-12-27-18/h4-10,13H,3,11-12H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyRPSGDLLZFNFQAD-ZDUSSCGKSA-N
MW399.40 g/mol
LogP2.96
Rot. Bonds8

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

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate (PubChem CID 7855072) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
PubChem CID7855072
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H21NO7/c1-3-17(23)14-4-7-16(8-5-14)26-11-20(24)29-13(2)21(25)22-15-6-9-18-19(10-15)28-12-27-18/h4-10,13H,3,11-12H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyRPSGDLLZFNFQAD-ZDUSSCGKSA-N
XLogP2.96
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 8910556
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7855111
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9325873
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7855094
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7854995
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326283
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 55405509
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275422
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779431
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883249
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9326554
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-phenylphenoxy)acetate
CID 8919741

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate (CID 7855072) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate is CCC(=O)c1ccc(OCC(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
The InChIKey is RPSGDLLZFNFQAD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21NO7/c1-3-17(23)14-4-7-16(8-5-14)26-11-20(24)29-13(2)21(25)22-15-6-9-18-19(10-15)28-12-27-18/h4-10,13H,3,11-12H2,1-2H3,(H,22,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate has a molecular weight of 399.40 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-propanoylphenoxy)acetate is sourced from PubChem (CID 7855072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).