2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]butanoic acid

C15H17NO4 — CID 119224238

IUPAC2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1cc2cc(C)c(C)cc2o1)C(=O)O
InChIInChI=1S/C15H17NO4/c1-4-11(15(18)19)16-14(17)13-7-10-5-8(2)9(3)6-12(10)20-13/h5-7,11H,4H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyLHBCOCNEAVZGIK-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.64
Rot. Bonds4

About 2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]butanoic acid

2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]butanoic acid (PubChem CID 119224238) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]butanoic acid
PubChem CID119224238
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1cc2cc(C)c(C)cc2o1)C(=O)O
InChIInChI=1S/C15H17NO4/c1-4-11(15(18)19)16-14(17)13-7-10-5-8(2)9(3)6-12(10)20-13/h5-7,11H,4H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyLHBCOCNEAVZGIK-UHFFFAOYSA-N
XLogP2.64
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-ethyl-4-methylfuran-2-carbonyl)amino]butanoic acid
CID 120523298
2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]-2-methylbutanoic acid
CID 119199838
N-(3-hydroxybutyl)-5,6-dimethyl-1-benzofuran-2-carboxamide
CID 111470191
methyl 5,6-dimethyl-1-benzofuran-2-carboxylate
CID 23271204
N-[1-(3,4-dimethylphenyl)propyl]-1-benzofuran-2-carboxamide
CID 132650331
N-(1-amino-2,3-dimethylbutan-2-yl)-5,6-dimethyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119605826
(2R)-2-(furan-2-carbonylamino)butanoic acid
CID 858760
(2S)-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid
CID 104978924
2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 79981900
(2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 79981541
2-[(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]butanoic acid
CID 119223538
2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 24709322

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]butanoic acid?
The IUPAC name of 2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]butanoic acid (CID 119224238) is 2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]butanoic acid is CCC(NC(=O)c1cc2cc(C)c(C)cc2o1)C(=O)O.
What is the InChIKey of 2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]butanoic acid?
The InChIKey is LHBCOCNEAVZGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-4-11(15(18)19)16-14(17)13-7-10-5-8(2)9(3)6-12(10)20-13/h5-7,11H,4H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]butanoic acid?
2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]butanoic acid has a molecular weight of 275.30 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-1-benzofuran-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119224238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).