3-amino-4-[(5-bromofuran-2-yl)methyl-methylamino]-4-oxobutanoic acid

C10H13BrN2O4 — CID 64896124

IUPAC3-amino-4-[(5-bromofuran-2-yl)methyl-methylamino]-4-oxobutanoic acid
SMILESCN(Cc1ccc(Br)o1)C(=O)C(N)CC(=O)O
InChIInChI=1S/C10H13BrN2O4/c1-13(5-6-2-3-8(11)17-6)10(16)7(12)4-9(14)15/h2-3,7H,4-5,12H2,1H3,(H,14,15)
InChIKeyVOXQLWYGFJQIFS-UHFFFAOYSA-N
MW305.13 g/mol
LogP0.80
Rot. Bonds5

About 3-amino-4-[(5-bromofuran-2-yl)methyl-methylamino]-4-oxobutanoic acid

3-amino-4-[(5-bromofuran-2-yl)methyl-methylamino]-4-oxobutanoic acid (PubChem CID 64896124) has the molecular formula C10H13BrN2O4 and a molecular weight of 305.13 g/mol. Its IUPAC name is 3-amino-4-[(5-bromofuran-2-yl)methyl-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(5-bromofuran-2-yl)methyl-methylamino]-4-oxobutanoic acid
PubChem CID64896124
Molecular FormulaC10H13BrN2O4
Molecular Weight305.13 g/mol
Exact Mass304.01
IUPAC Name3-amino-4-[(5-bromofuran-2-yl)methyl-methylamino]-4-oxobutanoic acid
SMILESCN(Cc1ccc(Br)o1)C(=O)C(N)CC(=O)O
InChIInChI=1S/C10H13BrN2O4/c1-13(5-6-2-3-8(11)17-6)10(16)7(12)4-9(14)15/h2-3,7H,4-5,12H2,1H3,(H,14,15)
InChIKeyVOXQLWYGFJQIFS-UHFFFAOYSA-N
XLogP0.80
TPSA96.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[(5-bromofuran-2-yl)methyl]-N-methyl-3-phenylpropanamide
CID 61165317
2-amino-N-[(5-bromofuran-2-yl)methyl]-N-methyl-4-methylsulfonylbutanamide
CID 54873405
1-[(5-bromofuran-2-yl)methyl]-1-methylurea
CID 131134231
3-[(5-bromofuran-2-yl)methyl-methylamino]-3-oxopropanoic acid
CID 62232100
3-amino-N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-phenylpropanamide
CID 62877834
2-(aminomethyl)-N-[(5-bromofuran-2-yl)methyl]-N-methylpentanamide
CID 65227055
N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-methylpropanamide
CID 60949729
2-amino-N-methyl-N-[(5-methylfuran-2-yl)methyl]pentanamide
CID 43650292
N-benzyl-2-[(5-bromofuran-2-yl)methyl-methylamino]-N-methylpropanamide
CID 86984192
3-amino-N-[(5-bromofuran-2-yl)methyl]-N,3-dimethylbutanamide
CID 64676727
1-[(5-bromofuran-2-yl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 99699895
3,5-dibromo-N-[(5-bromofuran-2-yl)methyl]-N-methylbenzamide
CID 107980321

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(5-bromofuran-2-yl)methyl-methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(5-bromofuran-2-yl)methyl-methylamino]-4-oxobutanoic acid (CID 64896124) is 3-amino-4-[(5-bromofuran-2-yl)methyl-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(5-bromofuran-2-yl)methyl-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(5-bromofuran-2-yl)methyl-methylamino]-4-oxobutanoic acid is CN(Cc1ccc(Br)o1)C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[(5-bromofuran-2-yl)methyl-methylamino]-4-oxobutanoic acid?
The InChIKey is VOXQLWYGFJQIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4/c1-13(5-6-2-3-8(11)17-6)10(16)7(12)4-9(14)15/h2-3,7H,4-5,12H2,1H3,(H,14,15).
What are the key properties of 3-amino-4-[(5-bromofuran-2-yl)methyl-methylamino]-4-oxobutanoic acid?
3-amino-4-[(5-bromofuran-2-yl)methyl-methylamino]-4-oxobutanoic acid has a molecular weight of 305.13 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(5-bromofuran-2-yl)methyl-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64896124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).