4-[1-(5-bromofuran-2-yl)ethyl-propan-2-ylamino]butanoic acid

C13H20BrNO3 — CID 104654056

IUPAC4-[1-(5-bromofuran-2-yl)ethyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(C)c1ccc(Br)o1
InChIInChI=1S/C13H20BrNO3/c1-9(2)15(8-4-5-13(16)17)10(3)11-6-7-12(14)18-11/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyHYSRGEVCYNNQLZ-UHFFFAOYSA-N
MW318.21 g/mol
LogP3.68
Rot. Bonds7

About 4-[1-(5-bromofuran-2-yl)ethyl-propan-2-ylamino]butanoic acid

4-[1-(5-bromofuran-2-yl)ethyl-propan-2-ylamino]butanoic acid (PubChem CID 104654056) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 4-[1-(5-bromofuran-2-yl)ethyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-(5-bromofuran-2-yl)ethyl-propan-2-ylamino]butanoic acid
PubChem CID104654056
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name4-[1-(5-bromofuran-2-yl)ethyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(C)c1ccc(Br)o1
InChIInChI=1S/C13H20BrNO3/c1-9(2)15(8-4-5-13(16)17)10(3)11-6-7-12(14)18-11/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyHYSRGEVCYNNQLZ-UHFFFAOYSA-N
XLogP3.68
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[propan-2-yl(1-pyridin-3-ylethyl)amino]butanoic acid
CID 65058589
4-[1-(2,4-dichlorophenyl)ethyl-propan-2-ylamino]butanoic acid
CID 65058438
2-[1-(5-bromofuran-2-yl)ethyl-prop-2-enylamino]acetic acid
CID 104654114
3-amino-3-(5-bromofuran-2-yl)propanoic acid
CID 24706376
4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid
CID 60833315
3-[1-(3-bromophenyl)ethyl-propan-2-ylamino]propanoic acid
CID 65056761
4-[4-(4-hydroxyphenyl)butan-2-yl-propan-2-ylamino]butanoic acid
CID 65058434
4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid
CID 65058820
4-[(4-hydroxybenzoyl)-propan-2-ylamino]butanoic acid
CID 54926331
N-[1-(5-bromofuran-2-yl)ethyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 113437435
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
4-[[(4-hydroxyphenyl)-methylcarbamoyl]-propan-2-ylamino]butanoic acid
CID 107737053

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-bromofuran-2-yl)ethyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[1-(5-bromofuran-2-yl)ethyl-propan-2-ylamino]butanoic acid (CID 104654056) is 4-[1-(5-bromofuran-2-yl)ethyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[1-(5-bromofuran-2-yl)ethyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[1-(5-bromofuran-2-yl)ethyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)C(C)c1ccc(Br)o1.
What is the InChIKey of 4-[1-(5-bromofuran-2-yl)ethyl-propan-2-ylamino]butanoic acid?
The InChIKey is HYSRGEVCYNNQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-9(2)15(8-4-5-13(16)17)10(3)11-6-7-12(14)18-11/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,17).
What are the key properties of 4-[1-(5-bromofuran-2-yl)ethyl-propan-2-ylamino]butanoic acid?
4-[1-(5-bromofuran-2-yl)ethyl-propan-2-ylamino]butanoic acid has a molecular weight of 318.21 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-bromofuran-2-yl)ethyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 104654056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).