2-benzyl-3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]propanoic acid

C20H21NO5 — CID 119234028

IUPAC2-benzyl-3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]propanoic acid
SMILESCC1Oc2ccccc2OC1C(=O)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H21NO5/c1-13-18(26-17-10-6-5-9-16(17)25-13)19(22)21-12-15(20(23)24)11-14-7-3-2-4-8-14/h2-10,13,15,18H,11-12H2,1H3,(H,21,22)(H,23,24)
InChIKeyLFBRTRFBMMBWJX-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.27
Rot. Bonds6

About 2-benzyl-3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]propanoic acid

2-benzyl-3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]propanoic acid (PubChem CID 119234028) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-benzyl-3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]propanoic acid
PubChem CID119234028
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name2-benzyl-3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]propanoic acid
SMILESCC1Oc2ccccc2OC1C(=O)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H21NO5/c1-13-18(26-17-10-6-5-9-16(17)25-13)19(22)21-12-15(20(23)24)11-14-7-3-2-4-8-14/h2-10,13,15,18H,11-12H2,1H3,(H,21,22)(H,23,24)
InChIKeyLFBRTRFBMMBWJX-UHFFFAOYSA-N
XLogP2.27
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-benzyl-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124692134
2-methyl-N-prop-2-ynyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46518816
(2S,3R)-2-methyl-N-(3-phenylmethoxypropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51928027
5-[[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 125131790
(2S,3R)-N-[(3-bromophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94042033
(2S)-3-methyl-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]butanoic acid
CID 61136652
(2S,3S)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246479
2-[2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]ethoxy]acetic acid
CID 79468465
2-methyl-N-(1-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51284843
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43044922
2-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43042508
(2R)-2-benzyl-3-[[(2R)-1,4-dioxane-2-carbonyl]amino]propanoic acid
CID 125119461

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]propanoic acid (CID 119234028) is 2-benzyl-3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]propanoic acid is CC1Oc2ccccc2OC1C(=O)NCC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]propanoic acid?
The InChIKey is LFBRTRFBMMBWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-13-18(26-17-10-6-5-9-16(17)25-13)19(22)21-12-15(20(23)24)11-14-7-3-2-4-8-14/h2-10,13,15,18H,11-12H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-benzyl-3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]propanoic acid?
2-benzyl-3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]propanoic acid has a molecular weight of 355.39 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119234028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).