3-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]-2-hydroxy-2-methylpropanoic acid

C19H25NO4 — CID 122040874

IUPAC3-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNCc1ccc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)O
InChIInChI=1S/C19H25NO4/c1-18(2,3)14-7-5-13(6-8-14)16-10-9-15(24-16)11-20-12-19(4,23)17(21)22/h5-10,20,23H,11-12H2,1-4H3,(H,21,22)
InChIKeyYQRPAUZPPUOYNT-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.17
Rot. Bonds6

About 3-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]-2-hydroxy-2-methylpropanoic acid

3-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122040874) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 3-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122040874
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name3-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNCc1ccc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)O
InChIInChI=1S/C19H25NO4/c1-18(2,3)14-7-5-13(6-8-14)16-10-9-15(24-16)11-20-12-19(4,23)17(21)22/h5-10,20,23H,11-12H2,1-4H3,(H,21,22)
InChIKeyYQRPAUZPPUOYNT-UHFFFAOYSA-N
XLogP3.17
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-2-ol
CID 119128559
2,2-dimethyl-4-[(5-phenylfuran-2-yl)methylamino]butanoic acid
CID 122126799
2-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]hexanoic acid
CID 120510242
1-[5-(4-tert-butylphenyl)furan-2-yl]propan-2-one
CID 55180156
4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid
CID 17056120
2-hydroxy-2-methyl-3-[[5-(4-methylphenyl)thiophen-2-yl]methylamino]propanoic acid
CID 122040882
4-[5-(methylaminomethyl)furan-2-yl]benzoic acid
CID 17056061
3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propanoic acid
CID 120913183
2-[[5-(4-tert-butylphenyl)furan-2-yl]methyl-methylamino]acetic acid
CID 122035372
methyl 2-hydroxy-2-methyl-3-[(5-methylfuran-2-yl)methylamino]propanoate
CID 104644390
2-hydroxy-3-[(4-hydroxyphenyl)methylamino]-2-methylpropanoic acid
CID 114331776
4-[5-[(furan-2-ylmethylamino)methyl]furan-2-yl]benzoic acid;hydrochloride
CID 17056129

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]-2-hydroxy-2-methylpropanoic acid (CID 122040874) is 3-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNCc1ccc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)O.
What is the InChIKey of 3-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is YQRPAUZPPUOYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-18(2,3)14-7-5-13(6-8-14)16-10-9-15(24-16)11-20-12-19(4,23)17(21)22/h5-10,20,23H,11-12H2,1-4H3,(H,21,22).
What are the key properties of 3-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]-2-hydroxy-2-methylpropanoic acid?
3-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 331.41 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122040874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).