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

C14H16BrNO5 — CID 120702310

IUPAC2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C1COc2ccc(Br)cc21)C(=O)O
InChIInChI=1S/C14H16BrNO5/c1-20-5-4-11(14(18)19)16-13(17)10-7-21-12-3-2-8(15)6-9(10)12/h2-3,6,10-11H,4-5,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyNBEXGNNILGPSRC-UHFFFAOYSA-N
MW358.19 g/mol
LogP1.53
Rot. Bonds6

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

2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methoxybutanoic acid (PubChem CID 120702310) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is 2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methoxybutanoic acid
PubChem CID120702310
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Name2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C1COc2ccc(Br)cc21)C(=O)O
InChIInChI=1S/C14H16BrNO5/c1-20-5-4-11(14(18)19)16-13(17)10-7-21-12-3-2-8(15)6-9(10)12/h2-3,6,10-11H,4-5,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyNBEXGNNILGPSRC-UHFFFAOYSA-N
XLogP1.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methoxybutanoic acid with MolForge

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Related Compounds

(2R)-2-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-4-methoxybutanoic acid
CID 124556456
3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid
CID 117201944
4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid
CID 120513418
2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 120533307
(3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 97245943
(NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine
CID 98288279
7-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]heptanoic acid
CID 120524046
2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480249
2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62478782
methyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate
CID 146246442
6-bromo-N-(4-methoxybutan-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 64602781
2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62480168

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methoxybutanoic acid (CID 120702310) is 2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methoxybutanoic acid is COCCC(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-methoxybutanoic acid?
The InChIKey is NBEXGNNILGPSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-20-5-4-11(14(18)19)16-13(17)10-7-21-12-3-2-8(15)6-9(10)12/h2-3,6,10-11H,4-5,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methoxybutanoic acid?
2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methoxybutanoic acid has a molecular weight of 358.19 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methoxybutanoic acid is sourced from PubChem (CID 120702310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).