3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid

C15H21NO4 — CID 118703205

IUPAC3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)C(N)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-14(19)13(16)11-7-4-10(5-8-11)6-9-12(17)18/h4-5,7-8,13H,6,9,16H2,1-3H3,(H,17,18)
InChIKeyQQRIVUZLUBNZII-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.05
Rot. Bonds5

About 3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid

3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid (PubChem CID 118703205) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
PubChem CID118703205
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)C(N)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-14(19)13(16)11-7-4-10(5-8-11)6-9-12(17)18/h4-5,7-8,13H,6,9,16H2,1-3H3,(H,17,18)
InChIKeyQQRIVUZLUBNZII-UHFFFAOYSA-N
XLogP2.05
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate
CID 166772320
3-[4-[(S)-amino(carboxy)methyl]phenyl]propanoic acid
CID 66512477
3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid
CID 70088992
tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
tert-butyl carbamate;3-(4-hydroxyphenyl)propanoic acid
CID 145067130
CID 174697637
CID 174697637
tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate
CID 151116250
tert-butyl (2R)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840712
tert-butyl (2S)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840713
2-[[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methylamino]-3-phenylpropanoic acid
CID 174545133
3-[4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propanoic acid
CID 170832678
3-amino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylbutanoic acid;3-(4-hydroxyphenyl)propanoic acid
CID 158624452

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid (CID 118703205) is 3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid is CC(C)(C)OC(=O)C(N)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid?
The InChIKey is QQRIVUZLUBNZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)13(16)11-7-4-10(5-8-11)6-9-12(17)18/h4-5,7-8,13H,6,9,16H2,1-3H3,(H,17,18).
What are the key properties of 3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid?
3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid is sourced from PubChem (CID 118703205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).