2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid

C15H18BrNO5 — CID 119188311

IUPAC2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1cc(Br)c2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C15H18BrNO5/c1-8(2)5-11(15(19)20)17-14(18)9-6-10(16)13-12(7-9)21-3-4-22-13/h6-8,11H,3-5H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyODECJPNQNYHMQV-UHFFFAOYSA-N
MW372.22 g/mol
LogP2.45
Rot. Bonds5

About 2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid

2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 119188311) has the molecular formula C15H18BrNO5 and a molecular weight of 372.22 g/mol. Its IUPAC name is 2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
PubChem CID119188311
Molecular FormulaC15H18BrNO5
Molecular Weight372.22 g/mol
Exact Mass371.04
IUPAC Name2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1cc(Br)c2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C15H18BrNO5/c1-8(2)5-11(15(19)20)17-14(18)9-6-10(16)13-12(7-9)21-3-4-22-13/h6-8,11H,3-5H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyODECJPNQNYHMQV-UHFFFAOYSA-N
XLogP2.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
CID 119364420
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119244146
N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 120504650
5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56800587
N-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119665147
5-bromo-N-[1-(1-methoxycyclobutyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 136547662
(2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 114025710
3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 119249707
5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 120651714
(2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 113460489
(2S)-2-[(5-bromofuran-3-carbonyl)amino]-4-methylpentanoic acid
CID 119361530
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid (CID 119188311) is 2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)c1cc(Br)c2c(c1)OCCO2)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is ODECJPNQNYHMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO5/c1-8(2)5-11(15(19)20)17-14(18)9-6-10(16)13-12(7-9)21-3-4-22-13/h6-8,11H,3-5H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid?
2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 372.22 g/mol, XLogP of 2.45, 5 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-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119188311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).