3-[tert-butyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid

C13H21NO3 — CID 60833994

IUPAC3-[tert-butyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid
SMILESCc1ccc(CN(CCC(=O)O)C(C)(C)C)o1
InChIInChI=1S/C13H21NO3/c1-10-5-6-11(17-10)9-14(13(2,3)4)8-7-12(15)16/h5-6H,7-9H2,1-4H3,(H,15,16)
InChIKeyLJECHSNWAHJBDA-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.66
Rot. Bonds5

About 3-[tert-butyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid

3-[tert-butyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid (PubChem CID 60833994) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-[tert-butyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid
PubChem CID60833994
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-[tert-butyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid
SMILESCc1ccc(CN(CCC(=O)O)C(C)(C)C)o1
InChIInChI=1S/C13H21NO3/c1-10-5-6-11(17-10)9-14(13(2,3)4)8-7-12(15)16/h5-6H,7-9H2,1-4H3,(H,15,16)
InChIKeyLJECHSNWAHJBDA-UHFFFAOYSA-N
XLogP2.66
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-[tert-butyl-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid
CID 61199602
3-[benzyl(tert-butyl)amino]-1-(5-methylfuran-2-yl)propan-1-one
CID 46232326
4-[(5-methylfuran-2-yl)methyl-propan-2-ylamino]butanoic acid
CID 60833315
3-[cyclopropyl-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]propanoic acid
CID 61199412
3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 54925531
4-[[2-hydroxyethyl-[(5-methylfuran-2-yl)methyl]carbamoyl]amino]butanoic acid
CID 122022555
3-[tert-butyl(pyrimidin-4-ylmethyl)amino]propanoic acid
CID 65058475
3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid
CID 60833669
2-methyl-2-[[2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]amino]propanoic acid
CID 65263837
2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]-N-propan-2-ylpropanamide
CID 64593208
N-[2-(dimethylamino)ethyl]-2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 64593210
5-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]-5-oxopentanoic acid
CID 115163900

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid (CID 60833994) is 3-[tert-butyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid is Cc1ccc(CN(CCC(=O)O)C(C)(C)C)o1.
What is the InChIKey of 3-[tert-butyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid?
The InChIKey is LJECHSNWAHJBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10-5-6-11(17-10)9-14(13(2,3)4)8-7-12(15)16/h5-6H,7-9H2,1-4H3,(H,15,16).
What are the key properties of 3-[tert-butyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid?
3-[tert-butyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid has a molecular weight of 239.31 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 60833994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).