2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid

C15H18BrNO4 — CID 120516067

IUPAC2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C1COc2ccc(Br)cc21)C(=O)O
InChIInChI=1S/C15H18BrNO4/c1-8(2)5-12(15(19)20)17-14(18)11-7-21-13-4-3-9(16)6-10(11)13/h3-4,6,8,11-12H,5,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOTKIHQCQSGLYQE-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.54
Rot. Bonds5

About 2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid

2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 120516067) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid
PubChem CID120516067
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C1COc2ccc(Br)cc21)C(=O)O
InChIInChI=1S/C15H18BrNO4/c1-8(2)5-12(15(19)20)17-14(18)11-7-21-13-4-3-9(16)6-10(11)13/h3-4,6,8,11-12H,5,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOTKIHQCQSGLYQE-UHFFFAOYSA-N
XLogP2.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid
CID 117201944
2-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 83913657
(3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 97245943
2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 120533307
(2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119364643
1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 120530483
(2R)-2-[(2,5-dibromobenzoyl)amino]-4-methylpentanoic acid
CID 104916277
(2R)-2-(2,3-dihydro-1H-indene-1-carbonylamino)-4-methylpentanoic acid
CID 119364620
(2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid
CID 81451503
2-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 83913658
2-[[2-(6-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid
CID 75117669
(2R)-2-[[3-acetamido-3-(4-bromophenyl)propanoyl]amino]-4-methylpentanoic acid
CID 119363861

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid (CID 120516067) is 2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C1COc2ccc(Br)cc21)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is OTKIHQCQSGLYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-8(2)5-12(15(19)20)17-14(18)11-7-21-13-4-3-9(16)6-10(11)13/h3-4,6,8,11-12H,5,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid?
2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 356.22 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 120516067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).