2-amino-3-[2-(2,2-dimethylpropanoyloxymethyl)phenyl]propanoic acid

C15H21NO4 — CID 138402939

IUPAC2-amino-3-[2-(2,2-dimethylpropanoyloxymethyl)phenyl]propanoic acid
SMILESCC(C)(C)C(=O)OCc1ccccc1CC(N)C(=O)O
InChIInChI=1S/C15H21NO4/c1-15(2,3)14(19)20-9-11-7-5-4-6-10(11)8-12(16)13(17)18/h4-7,12H,8-9,16H2,1-3H3,(H,17,18)
InChIKeyWLBGWIHYXGNMNV-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.73
Rot. Bonds5

About 2-amino-3-[2-(2,2-dimethylpropanoyloxymethyl)phenyl]propanoic acid

2-amino-3-[2-(2,2-dimethylpropanoyloxymethyl)phenyl]propanoic acid (PubChem CID 138402939) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-amino-3-[2-(2,2-dimethylpropanoyloxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(2,2-dimethylpropanoyloxymethyl)phenyl]propanoic acid
PubChem CID138402939
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-amino-3-[2-(2,2-dimethylpropanoyloxymethyl)phenyl]propanoic acid
SMILESCC(C)(C)C(=O)OCc1ccccc1CC(N)C(=O)O
InChIInChI=1S/C15H21NO4/c1-15(2,3)14(19)20-9-11-7-5-4-6-10(11)8-12(16)13(17)18/h4-7,12H,8-9,16H2,1-3H3,(H,17,18)
InChIKeyWLBGWIHYXGNMNV-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(2,2-dimethylpropanoyloxymethyl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[2-(2,2-dimethylpropanoyloxymethyl)phenyl]propanoic acid (CID 138402939) is 2-amino-3-[2-(2,2-dimethylpropanoyloxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-(2,2-dimethylpropanoyloxymethyl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-(2,2-dimethylpropanoyloxymethyl)phenyl]propanoic acid is CC(C)(C)C(=O)OCc1ccccc1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[2-(2,2-dimethylpropanoyloxymethyl)phenyl]propanoic acid?
The InChIKey is WLBGWIHYXGNMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)14(19)20-9-11-7-5-4-6-10(11)8-12(16)13(17)18/h4-7,12H,8-9,16H2,1-3H3,(H,17,18).
What are the key properties of 2-amino-3-[2-(2,2-dimethylpropanoyloxymethyl)phenyl]propanoic acid?
2-amino-3-[2-(2,2-dimethylpropanoyloxymethyl)phenyl]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(2,2-dimethylpropanoyloxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 138402939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).