2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]acetic acid

C14H17NO4 — CID 119172034

IUPAC2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]acetic acid
SMILESCc1cc2c(cc1C)OC(C(=O)N(C)CC(=O)O)C2
InChIInChI=1S/C14H17NO4/c1-8-4-10-6-12(19-11(10)5-9(8)2)14(18)15(3)7-13(16)17/h4-5,12H,6-7H2,1-3H3,(H,16,17)
InChIKeyIJUCEESLDHXDAT-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.15
Rot. Bonds3

About 2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]acetic acid

2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]acetic acid (PubChem CID 119172034) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]acetic acid
PubChem CID119172034
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]acetic acid
SMILESCc1cc2c(cc1C)OC(C(=O)N(C)CC(=O)O)C2
InChIInChI=1S/C14H17NO4/c1-8-4-10-6-12(19-11(10)5-9(8)2)14(18)15(3)7-13(16)17/h4-5,12H,6-7H2,1-3H3,(H,16,17)
InChIKeyIJUCEESLDHXDAT-UHFFFAOYSA-N
XLogP1.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 119190246
1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-one
CID 165456687
(2R)-3-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoic acid
CID 124691328
5-chloro-6-methyl-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 165462903
(2R)-2-cyclopropyl-2-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]propanoic acid
CID 124699351
1-adamantyl-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)methanone
CID 71724269
(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119547050
2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpentanoic acid
CID 119192055
(3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952828
2-[[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 119253076
(2R)-1-[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124699315
1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354801

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]acetic acid?
The IUPAC name of 2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]acetic acid (CID 119172034) is 2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]acetic acid is Cc1cc2c(cc1C)OC(C(=O)N(C)CC(=O)O)C2.
What is the InChIKey of 2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]acetic acid?
The InChIKey is IJUCEESLDHXDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-8-4-10-6-12(19-11(10)5-9(8)2)14(18)15(3)7-13(16)17/h4-5,12H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]acetic acid?
2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]acetic acid has a molecular weight of 263.29 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-methylamino]acetic acid is sourced from PubChem (CID 119172034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).