3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid

C17H20N4O5 — CID 119228012

IUPAC3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCc1c(C(=O)N(C)CC(C)C(=O)O)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H20N4O5/c1-10(17(23)24)9-20(3)16(22)15-11(2)21(19-18-15)12-4-5-13-14(8-12)26-7-6-25-13/h4-5,8,10H,6-7,9H2,1-3H3,(H,23,24)
InChIKeyYSYBWLUQUUNUGR-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.14
Rot. Bonds5

About 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid

3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid (PubChem CID 119228012) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
PubChem CID119228012
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCc1c(C(=O)N(C)CC(C)C(=O)O)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H20N4O5/c1-10(17(23)24)9-20(3)16(22)15-11(2)21(19-18-15)12-4-5-13-14(8-12)26-7-6-25-13/h4-5,8,10H,6-7,9H2,1-3H3,(H,23,24)
InChIKeyYSYBWLUQUUNUGR-UHFFFAOYSA-N
XLogP1.14
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119188117
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide
CID 119500291
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide
CID 53353124
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide
CID 119429865
2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241633
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43154939
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
CID 119429864
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[(2-methylpyrazol-3-yl)methyl]triazole-4-carboxamide
CID 126770974
N-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carboxamide
CID 119032814
1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489
(2R)-3-[cyclopropyl-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]-2-methylpropanoic acid
CID 124689371
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560087

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid (CID 119228012) is 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid is Cc1c(C(=O)N(C)CC(C)C(=O)O)nnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is YSYBWLUQUUNUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-10(17(23)24)9-20(3)16(22)15-11(2)21(19-18-15)12-4-5-13-14(8-12)26-7-6-25-13/h4-5,8,10H,6-7,9H2,1-3H3,(H,23,24).
What are the key properties of 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid?
3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 360.37 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119228012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).