3-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid

C18H25NO4 — CID 119190246

IUPAC3-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid
SMILESCc1cc2c(cc1C)OC(C(=O)N(CCC(=O)O)CC(C)C)C2
InChIInChI=1S/C18H25NO4/c1-11(2)10-19(6-5-17(20)21)18(22)16-9-14-7-12(3)13(4)8-15(14)23-16/h7-8,11,16H,5-6,9-10H2,1-4H3,(H,20,21)
InChIKeyZMRNQXLDHDWLDD-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.57
Rot. Bonds6

About 3-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid

3-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid (PubChem CID 119190246) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid
PubChem CID119190246
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name3-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid
SMILESCc1cc2c(cc1C)OC(C(=O)N(CCC(=O)O)CC(C)C)C2
InChIInChI=1S/C18H25NO4/c1-11(2)10-19(6-5-17(20)21)18(22)16-9-14-7-12(3)13(4)8-15(14)23-16/h7-8,11,16H,5-6,9-10H2,1-4H3,(H,20,21)
InChIKeyZMRNQXLDHDWLDD-UHFFFAOYSA-N
XLogP2.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid (CID 119190246) is 3-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid is Cc1cc2c(cc1C)OC(C(=O)N(CCC(=O)O)CC(C)C)C2.
What is the InChIKey of 3-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The InChIKey is ZMRNQXLDHDWLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-11(2)10-19(6-5-17(20)21)18(22)16-9-14-7-12(3)13(4)8-15(14)23-16/h7-8,11,16H,5-6,9-10H2,1-4H3,(H,20,21).
What are the key properties of 3-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid?
3-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 119190246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).