4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid

C13H21NO3 — CID 60833315

IUPAC4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid
SMILESCc1ccc(CN(CCCC(=O)O)C(C)C)o1
InChIInChI=1S/C13H21NO3/c1-10(2)14(8-4-5-13(15)16)9-12-7-6-11(3)17-12/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16)
InChIKeyWYSDEPLWHOQCMW-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.66
Rot. Bonds7

About 4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid

4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid (PubChem CID 60833315) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid
PubChem CID60833315
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid
SMILESCc1ccc(CN(CCCC(=O)O)C(C)C)o1
InChIInChI=1S/C13H21NO3/c1-10(2)14(8-4-5-13(15)16)9-12-7-6-11(3)17-12/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16)
InChIKeyWYSDEPLWHOQCMW-UHFFFAOYSA-N
XLogP2.66
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]propan-1-ol
CID 60965924
2-[butan-2-yl-[(5-methylfuran-2-yl)methyl]amino]acetic acid
CID 60833890
ethyl 2-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]acetate
CID 60965797
4-[propan-2-yl(pyridin-4-ylmethyl)amino]butanoic acid
CID 60833614
3-[tert-butyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid
CID 60833994
2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]-N-propan-2-ylpropanamide
CID 64593208
4-[(2-methylpyrazol-3-yl)methyl-propan-2-ylamino]butanoic acid
CID 65058245
2-amino-N-[(5-methylfuran-2-yl)methyl]-N-propan-2-ylacetamide
CID 60947083
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
5-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]-5-oxopentanoic acid
CID 115163900
4-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]butanoic acid
CID 122022555
2-[[5-(hydroxymethyl)furan-2-yl]methyl-propan-2-ylamino]ethanol
CID 115880076

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid (CID 60833315) is 4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid is Cc1ccc(CN(CCCC(=O)O)C(C)C)o1.
What is the InChIKey of 4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid?
The InChIKey is WYSDEPLWHOQCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10(2)14(8-4-5-13(15)16)9-12-7-6-11(3)17-12/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16).
What are the key properties of 4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid?
4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid has a molecular weight of 239.31 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60833315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).