3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid

C19H19NO6 — CID 119254930

IUPAC3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid
SMILESCOc1cc(C(=O)NCC(C(=O)O)c2ccccc2)cc2c1OCCO2
InChIInChI=1S/C19H19NO6/c1-24-15-9-13(10-16-17(15)26-8-7-25-16)18(21)20-11-14(19(22)23)12-5-3-2-4-6-12/h2-6,9-10,14H,7-8,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyZINDZDXMFYLFJJ-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.06
Rot. Bonds6

About 3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid

3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid (PubChem CID 119254930) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is 3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid
PubChem CID119254930
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid
SMILESCOc1cc(C(=O)NCC(C(=O)O)c2ccccc2)cc2c1OCCO2
InChIInChI=1S/C19H19NO6/c1-24-15-9-13(10-16-17(15)26-8-7-25-16)18(21)20-11-14(19(22)23)12-5-3-2-4-6-12/h2-6,9-10,14H,7-8,11H2,1H3,(H,20,21)(H,22,23)
InChIKeyZINDZDXMFYLFJJ-UHFFFAOYSA-N
XLogP2.06
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777041
(2S)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-phenylpropanoic acid
CID 45339783
N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55660315
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24646979
N-(2-benzylsulfanylethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24548233
(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
CID 119364420
5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
5-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27787649
N-[2-(ethylamino)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119509241
3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid
CID 119254909
[(1R)-2-oxo-1,2-diphenylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066974
N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119549582

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid (CID 119254930) is 3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid is COc1cc(C(=O)NCC(C(=O)O)c2ccccc2)cc2c1OCCO2.
What is the InChIKey of 3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid?
The InChIKey is ZINDZDXMFYLFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c1-24-15-9-13(10-16-17(15)26-8-7-25-16)18(21)20-11-14(19(22)23)12-5-3-2-4-6-12/h2-6,9-10,14H,7-8,11H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid?
3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid has a molecular weight of 357.36 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 119254930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).