4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-2-methyl-4-oxo-2-phenylbutanoic acid

C19H19NO5 — CID 56816667

IUPAC4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCC(CC(=O)Nc1cccc2c1OCCO2)(C(=O)O)c1ccccc1
InChIInChI=1S/C19H19NO5/c1-19(18(22)23,13-6-3-2-4-7-13)12-16(21)20-14-8-5-9-15-17(14)25-11-10-24-15/h2-9H,10-12H2,1H3,(H,20,21)(H,22,23)
InChIKeyJIARLAFHXMEHCP-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.83
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-2-methyl-4-oxo-2-phenylbutanoic acid

4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-2-methyl-4-oxo-2-phenylbutanoic acid (PubChem CID 56816667) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-2-methyl-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
PubChem CID56816667
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCC(CC(=O)Nc1cccc2c1OCCO2)(C(=O)O)c1ccccc1
InChIInChI=1S/C19H19NO5/c1-19(18(22)23,13-6-3-2-4-7-13)12-16(21)20-14-8-5-9-15-17(14)25-11-10-24-15/h2-9H,10-12H2,1H3,(H,20,21)(H,22,23)
InChIKeyJIARLAFHXMEHCP-UHFFFAOYSA-N
XLogP2.83
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 47062073
2-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 47077609
4-(2,6-diethylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 17424962
N-(2,3,4,5-tetrahydro-1,6-benzodioxocin-7-yl)acetamide
CID 15033690
(2R)-4-(2-hydroxy-4-methylanilino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 40873100
2-methyl-4-[(1-methylindazol-4-yl)amino]-4-oxo-2-phenylbutanoic acid
CID 167803661
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyiminoacetamide
CID 175477457
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-piperidin-1-ylacetamide chloride
CID 21228924
2-methyl-4-(3-morpholin-4-ylanilino)-4-oxo-2-phenylbutanoic acid
CID 56797524
1-[2-(diethylamino)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-5-yl)urea
CID 60545632
4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 64974001
cis-(1R,3S)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066114

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-2-methyl-4-oxo-2-phenylbutanoic acid (CID 56816667) is 4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-2-methyl-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-2-methyl-4-oxo-2-phenylbutanoic acid is CC(CC(=O)Nc1cccc2c1OCCO2)(C(=O)O)c1ccccc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The InChIKey is JIARLAFHXMEHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-19(18(22)23,13-6-3-2-4-7-13)12-16(21)20-14-8-5-9-15-17(14)25-11-10-24-15/h2-9H,10-12H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-2-methyl-4-oxo-2-phenylbutanoic acid has a molecular weight of 341.36 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-2-methyl-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 56816667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).