4-methyl-4-[(5-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid

C16H19NO4 — CID 62043103

IUPAC4-methyl-4-[(5-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid
SMILESCc1ccc2oc(C(=O)NC(C)(C)CCC(=O)O)cc2c1
InChIInChI=1S/C16H19NO4/c1-10-4-5-12-11(8-10)9-13(21-12)15(20)17-16(2,3)7-6-14(18)19/h4-5,8-9H,6-7H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyXOYSKNQBQTUYTP-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.11
Rot. Bonds5

About 4-methyl-4-[(5-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid

4-methyl-4-[(5-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid (PubChem CID 62043103) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-methyl-4-[(5-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[(5-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid
PubChem CID62043103
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name4-methyl-4-[(5-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid
SMILESCc1ccc2oc(C(=O)NC(C)(C)CCC(=O)O)cc2c1
InChIInChI=1S/C16H19NO4/c1-10-4-5-12-11(8-10)9-13(21-12)15(20)17-16(2,3)7-6-14(18)19/h4-5,8-9H,6-7H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyXOYSKNQBQTUYTP-UHFFFAOYSA-N
XLogP3.11
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid
CID 120519414
4-[(2,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 62044588
4-methyl-4-[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid
CID 119204643
4-[(3,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 62041965
5-amino-N-(2-methylbutan-2-yl)-1-benzofuran-2-carboxamide
CID 61092001
N-(4-hydroxy-2-methylbutan-2-yl)-1-benzofuran-2-carboxamide
CID 115869996
N-(2-aminobutyl)-5-methyl-1-benzofuran-2-carboxamide
CID 63731357
N-cyclopentyl-5-methyl-1-benzofuran-2-carboxamide
CID 17015654
N-(1,3-dihydroxypropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide
CID 65314853
N-(1-amino-4,4-dimethylpentan-3-yl)-5-methyl-1-benzofuran-2-carboxamide
CID 106357184
benzyl 2-[(5-methyl-1-benzofuran-2-carbonyl)amino]acetate
CID 60550544
N-(2-methylbutan-2-yl)-1-benzofuran-2-carboxamide
CID 40623926

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(5-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[(5-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid (CID 62043103) is 4-methyl-4-[(5-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[(5-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[(5-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid is Cc1ccc2oc(C(=O)NC(C)(C)CCC(=O)O)cc2c1.
What is the InChIKey of 4-methyl-4-[(5-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid?
The InChIKey is XOYSKNQBQTUYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10-4-5-12-11(8-10)9-13(21-12)15(20)17-16(2,3)7-6-14(18)19/h4-5,8-9H,6-7H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 4-methyl-4-[(5-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid?
4-methyl-4-[(5-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid has a molecular weight of 289.33 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(5-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 62043103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).