2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid

C14H19NO4 — CID 10264836

IUPAC2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
SMILESCC(C)(C)C(=O)Oc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C14H19NO4/c1-14(2,3)13(18)19-10-6-4-9(5-7-10)8-11(15)12(16)17/h4-7,11H,8,15H2,1-3H3,(H,16,17)
InChIKeyVFKWENDNKAOJMQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.59
Rot. Bonds4

About 2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid

2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid (PubChem CID 10264836) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
PubChem CID10264836
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
SMILESCC(C)(C)C(=O)Oc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C14H19NO4/c1-14(2,3)13(18)19-10-6-4-9(5-7-10)8-11(15)12(16)17/h4-7,11H,8,15H2,1-3H3,(H,16,17)
InChIKeyVFKWENDNKAOJMQ-UHFFFAOYSA-N
XLogP1.59
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-amino-3-[4-(2,2-dimethylpropanoyloxy)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

2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 70292963
2-amino-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22386449
(2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid
CID 142661871
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
2-amino-3-[4-(2-propylpentanoyloxy)phenyl]propanoic acid
CID 56935731
(2R)-2-amino-3-[4-(chloromethoxycarbonyloxy)phenyl]propanoic acid
CID 66562275
(2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid
CID 118235883
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
CID 159230328
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid (CID 10264836) is 2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid is CC(C)(C)C(=O)Oc1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid?
The InChIKey is VFKWENDNKAOJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,3)13(18)19-10-6-4-9(5-7-10)8-11(15)12(16)17/h4-7,11H,8,15H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid?
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 10264836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).