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

C18H22N4O5 — CID 119188117

IUPAC2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCc1c(C(=O)NC(CC(C)C)C(=O)O)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H22N4O5/c1-10(2)8-13(18(24)25)19-17(23)16-11(3)22(21-20-16)12-4-5-14-15(9-12)27-7-6-26-14/h4-5,9-10,13H,6-8H2,1-3H3,(H,19,23)(H,24,25)
InChIKeyGWECFWWMUVTBCI-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.58
Rot. Bonds6

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

2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 119188117) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid
PubChem CID119188117
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCc1c(C(=O)NC(CC(C)C)C(=O)O)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H22N4O5/c1-10(2)8-13(18(24)25)19-17(23)16-11(3)22(21-20-16)12-4-5-14-15(9-12)27-7-6-26-14/h4-5,9-10,13H,6-8H2,1-3H3,(H,19,23)(H,24,25)
InChIKeyGWECFWWMUVTBCI-UHFFFAOYSA-N
XLogP1.58
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid (CID 119188117) is 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid is Cc1c(C(=O)NC(CC(C)C)C(=O)O)nnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is GWECFWWMUVTBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-10(2)8-13(18(24)25)19-17(23)16-11(3)22(21-20-16)12-4-5-14-15(9-12)27-7-6-26-14/h4-5,9-10,13H,6-8H2,1-3H3,(H,19,23)(H,24,25).
What are the key properties of 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid?
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 374.40 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119188117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).