3-methyl-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]butanoic acid

C19H19NO4 — CID 119348344

IUPAC3-methyl-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]butanoic acid
SMILESCc1c(C(=O)NC(C(=O)O)C(C)C)oc2c1ccc1ccccc12
InChIInChI=1S/C19H19NO4/c1-10(2)15(19(22)23)20-18(21)16-11(3)13-9-8-12-6-4-5-7-14(12)17(13)24-16/h4-10,15H,1-3H3,(H,20,21)(H,22,23)
InChIKeyYTZCHKYAFUEJNK-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.73
Rot. Bonds4

About 3-methyl-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]butanoic acid

3-methyl-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]butanoic acid (PubChem CID 119348344) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-methyl-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]butanoic acid
PubChem CID119348344
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name3-methyl-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]butanoic acid
SMILESCc1c(C(=O)NC(C(=O)O)C(C)C)oc2c1ccc1ccccc12
InChIInChI=1S/C19H19NO4/c1-10(2)15(19(22)23)20-18(21)16-11(3)13-9-8-12-6-4-5-7-14(12)17(13)24-16/h4-10,15H,1-3H3,(H,20,21)(H,22,23)
InChIKeyYTZCHKYAFUEJNK-UHFFFAOYSA-N
XLogP3.73
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[(1R)-1-phenylethyl]benzo[g][1]benzofuran-2-carboxamide
CID 7945436
3-methyl-N-(3-methylbutyl)benzo[g][1]benzofuran-2-carboxamide
CID 7926460
3-(1-methoxycyclobutyl)-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]propanoic acid
CID 167881116
3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 43238782
N-(4-fluorophenyl)-3-methylbenzo[g][1]benzofuran-2-carboxamide
CID 7733139
3-methyl-N-[3-(methylamino)propyl]benzo[g][1]benzofuran-2-carboxamide
CID 119430725
N-(2,3-dimethylphenyl)-3-methylbenzo[g][1]benzofuran-2-carboxamide
CID 7946958
6-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]hexanoic acid
CID 119352194
3-methyl-N-[3-(methylamino)propyl]benzo[g][1]benzofuran-2-carboxamide;hydrochloride
CID 119430724
3-methyl-N-[1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]benzo[g][1]benzofuran-2-carboxamide
CID 91649991
(2R)-2-[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 119244664
3-methyl-N-(1,3,4-thiadiazol-2-yl)benzo[g][1]benzofuran-2-carboxamide
CID 30550761

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]butanoic acid (CID 119348344) is 3-methyl-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]butanoic acid is Cc1c(C(=O)NC(C(=O)O)C(C)C)oc2c1ccc1ccccc12.
What is the InChIKey of 3-methyl-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]butanoic acid?
The InChIKey is YTZCHKYAFUEJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-10(2)15(19(22)23)20-18(21)16-11(3)13-9-8-12-6-4-5-7-14(12)17(13)24-16/h4-10,15H,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 3-methyl-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]butanoic acid?
3-methyl-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]butanoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119348344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).