[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate

C20H21NO6 — CID 2554104

IUPAC[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
SMILESCc1ccccc1OCC(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21NO6/c1-13-5-3-4-6-16(13)26-12-19(22)27-14(2)20(23)21-15-7-8-17-18(11-15)25-10-9-24-17/h3-8,11,14H,9-10,12H2,1-2H3,(H,21,23)/t14-/m0/s1
InChIKeyQCHGZRJHZLIAGZ-AWEZNQCLSA-N
MW371.39 g/mol
LogP2.72
Rot. Bonds6

About [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate

[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate (PubChem CID 2554104) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
PubChem CID2554104
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
SMILESCc1ccccc1OCC(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21NO6/c1-13-5-3-4-6-16(13)26-12-19(22)27-14(2)20(23)21-15-7-8-17-18(11-15)25-10-9-24-17/h3-8,11,14H,9-10,12H2,1-2H3,(H,21,23)/t14-/m0/s1
InChIKeyQCHGZRJHZLIAGZ-AWEZNQCLSA-N
XLogP2.72
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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-(2-phenylphenoxy)acetate
CID 8919741
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275422
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874730
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 2553969
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 7767667
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 8910556
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30885920
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874733
[(2S)-1-anilino-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7981984
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 40578992
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509588

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate (CID 2554104) is [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate is Cc1ccccc1OCC(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate?
The InChIKey is QCHGZRJHZLIAGZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21NO6/c1-13-5-3-4-6-16(13)26-12-19(22)27-14(2)20(23)21-15-7-8-17-18(11-15)25-10-9-24-17/h3-8,11,14H,9-10,12H2,1-2H3,(H,21,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate?
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate has a molecular weight of 371.39 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate is sourced from PubChem (CID 2554104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).