3-[(4-acetamidophenyl)methyl-tert-butylamino]propanoic acid

C16H24N2O3 — CID 65058574

IUPAC3-[(4-acetamidophenyl)methyl-tert-butylamino]propanoic acid
SMILESCC(=O)Nc1ccc(CN(CCC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-12(19)17-14-7-5-13(6-8-14)11-18(16(2,3)4)10-9-15(20)21/h5-8H,9-11H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyWJLJIRRDFQJHAV-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.72
Rot. Bonds6

About 3-[(4-acetamidophenyl)methyl-tert-butylamino]propanoic acid

3-[(4-acetamidophenyl)methyl-tert-butylamino]propanoic acid (PubChem CID 65058574) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[(4-acetamidophenyl)methyl-tert-butylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-acetamidophenyl)methyl-tert-butylamino]propanoic acid
PubChem CID65058574
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[(4-acetamidophenyl)methyl-tert-butylamino]propanoic acid
SMILESCC(=O)Nc1ccc(CN(CCC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-12(19)17-14-7-5-13(6-8-14)11-18(16(2,3)4)10-9-15(20)21/h5-8H,9-11H2,1-4H3,(H,17,19)(H,20,21)
InChIKeyWJLJIRRDFQJHAV-UHFFFAOYSA-N
XLogP2.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 54925531
3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid
CID 170914560
5-(4-acetamidophenyl)pentanoic acid
CID 82255364
N-(4-acetamidophenyl)-3-[benzyl(methyl)amino]propanamide
CID 109020641
N-[4-(2,2-dimethylpropyl)phenyl]acetamide
CID 825793
4-[4-[(dimethylamino)methyl]anilino]-4-oxobutanoic acid
CID 54868215
3-[tert-butyl-[(5-methylfuran-2-yl)methyl]amino]propanoic acid
CID 60833994
4-acetamidobenzoic acid;butanoic acid
CID 159836092
3-[tert-butyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid
CID 62125700
2-[(4-acetamidophenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 65063964
4-[(4-acetamidophenyl)methylamino]benzoic acid
CID 43139218
3-[tert-butyl(pyrimidin-4-ylmethyl)amino]propanoic acid
CID 65058475

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetamidophenyl)methyl-tert-butylamino]propanoic acid?
The IUPAC name of 3-[(4-acetamidophenyl)methyl-tert-butylamino]propanoic acid (CID 65058574) is 3-[(4-acetamidophenyl)methyl-tert-butylamino]propanoic acid.
What is the SMILES notation for 3-[(4-acetamidophenyl)methyl-tert-butylamino]propanoic acid?
The canonical SMILES for 3-[(4-acetamidophenyl)methyl-tert-butylamino]propanoic acid is CC(=O)Nc1ccc(CN(CCC(=O)O)C(C)(C)C)cc1.
What is the InChIKey of 3-[(4-acetamidophenyl)methyl-tert-butylamino]propanoic acid?
The InChIKey is WJLJIRRDFQJHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(19)17-14-7-5-13(6-8-14)11-18(16(2,3)4)10-9-15(20)21/h5-8H,9-11H2,1-4H3,(H,17,19)(H,20,21).
What are the key properties of 3-[(4-acetamidophenyl)methyl-tert-butylamino]propanoic acid?
3-[(4-acetamidophenyl)methyl-tert-butylamino]propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetamidophenyl)methyl-tert-butylamino]propanoic acid is sourced from PubChem (CID 65058574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).