3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid

C9H10BrNO4 — CID 60989511

IUPAC3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ccc(Br)o1
InChIInChI=1S/C9H10BrNO4/c1-11(5-4-8(12)13)9(14)6-2-3-7(10)15-6/h2-3H,4-5H2,1H3,(H,12,13)
InChIKeyDSULPBAFRNNFHO-UHFFFAOYSA-N
MW276.09 g/mol
LogP1.59
Rot. Bonds4

About 3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid

3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid (PubChem CID 60989511) has the molecular formula C9H10BrNO4 and a molecular weight of 276.09 g/mol. Its IUPAC name is 3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid
PubChem CID60989511
Molecular FormulaC9H10BrNO4
Molecular Weight276.09 g/mol
Exact Mass274.98
IUPAC Name3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ccc(Br)o1
InChIInChI=1S/C9H10BrNO4/c1-11(5-4-8(12)13)9(14)6-2-3-7(10)15-6/h2-3H,4-5H2,1H3,(H,12,13)
InChIKeyDSULPBAFRNNFHO-UHFFFAOYSA-N
XLogP1.59
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]-methylamino]propanoic acid
CID 119232624
3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid
CID 82325595
5-bromo-N-(3-hydroxybutyl)-N-methylfuran-2-carboxamide
CID 111695876
5-bromo-N-(2-ethoxyethyl)-N-methylfuran-2-carboxamide
CID 81055957
5-bromo-N-[2-(furan-2-yl)ethyl]-N-methylfuran-2-carboxamide
CID 110745445
3-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]-ethylamino]propanoic acid
CID 61007116
3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]-2-methylpropanoic acid
CID 119236875
5-bromo-N-[(3,5-dichlorophenyl)methyl]-N-methylfuran-2-carboxamide
CID 60794455
3-[(4-ethylbenzoyl)-methylamino]propanoic acid
CID 60989059
5-bromo-N-[(1-hydroxycyclopentyl)methyl]-N-methylfuran-2-carboxamide
CID 115759837
5-bromo-N-methyl-N-[(2-methylphenyl)methyl]furan-2-carboxamide
CID 60631156
5-bromo-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 51554035

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid (CID 60989511) is 3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)c1ccc(Br)o1.
What is the InChIKey of 3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid?
The InChIKey is DSULPBAFRNNFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO4/c1-11(5-4-8(12)13)9(14)6-2-3-7(10)15-6/h2-3H,4-5H2,1H3,(H,12,13).
What are the key properties of 3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid?
3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid has a molecular weight of 276.09 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 60989511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).