4-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid

C16H18BrNO4 — CID 120519414

IUPAC4-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1cc(Br)c2oc(C(=O)NC(C)(C)CCC(=O)O)cc2c1
InChIInChI=1S/C16H18BrNO4/c1-9-6-10-8-12(22-14(10)11(17)7-9)15(21)18-16(2,3)5-4-13(19)20/h6-8H,4-5H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyZHHWTRXFABEIPN-UHFFFAOYSA-N
MW368.23 g/mol
LogP3.88
Rot. Bonds5

About 4-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid

4-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 120519414) has the molecular formula C16H18BrNO4 and a molecular weight of 368.23 g/mol. Its IUPAC name is 4-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid
PubChem CID120519414
Molecular FormulaC16H18BrNO4
Molecular Weight368.23 g/mol
Exact Mass367.04
IUPAC Name4-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1cc(Br)c2oc(C(=O)NC(C)(C)CCC(=O)O)cc2c1
InChIInChI=1S/C16H18BrNO4/c1-9-6-10-8-12(22-14(10)11(17)7-9)15(21)18-16(2,3)5-4-13(19)20/h6-8H,4-5H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyZHHWTRXFABEIPN-UHFFFAOYSA-N
XLogP3.88
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-4-[(5-methyl-1-benzofuran-2-carbonyl)amino]pentanoic acid
CID 62043103
3-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 120520019
4-[(3,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 62041965
2-[1-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]cyclobutyl]acetic acid
CID 120521963
4-methyl-4-[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid
CID 119204643
2-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)-ethylamino]acetic acid
CID 120519719
4-[(3-fluoro-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 91636058
4-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid
CID 119204071
4-[3-(3,5-dimethylphenyl)propanoylamino]-4-methylpentanoic acid
CID 120519483
4-methoxybutyl 7-bromo-5-methyl-1-benzofuran-2-carboxylate
CID 75456295
4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 62042010
4-[(2,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 62044588

Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid (CID 120519414) is 4-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid is Cc1cc(Br)c2oc(C(=O)NC(C)(C)CCC(=O)O)cc2c1.
What is the InChIKey of 4-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is ZHHWTRXFABEIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO4/c1-9-6-10-8-12(22-14(10)11(17)7-9)15(21)18-16(2,3)5-4-13(19)20/h6-8H,4-5H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 4-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid?
4-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 368.23 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-5-methyl-1-benzofuran-2-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 120519414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).