ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate

C14H21NO4 — CID 171866516

IUPACethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc(C(C)C)ccc1N
InChIInChI=1S/C14H21NO4/c1-4-19-14(18)13(17)12(16)10-7-9(8(2)3)5-6-11(10)15/h5-8,12-13,16-17H,4,15H2,1-3H3
InChIKeyFQJJPIDOQANKGZ-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.35
Rot. Bonds5

About ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate

ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate (PubChem CID 171866516) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate
PubChem CID171866516
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nameethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc(C(C)C)ccc1N
InChIInChI=1S/C14H21NO4/c1-4-19-14(18)13(17)12(16)10-7-9(8(2)3)5-6-11(10)15/h5-8,12-13,16-17H,4,15H2,1-3H3
InChIKeyFQJJPIDOQANKGZ-UHFFFAOYSA-N
XLogP1.35
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate 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

ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate
CID 171867019
ethyl 2,3-dihydroxy-3-(3-propan-2-ylphenyl)propanoate
CID 171865944
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865814
ethyl 3-(2-amino-5-thiocyanatophenyl)-2,3-dihydroxypropanoate
CID 171866464
ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
CID 171866211
1-(2-amino-5-propan-2-ylphenyl)butane-1,2,4-triol
CID 171872717
ethyl 2-(2-fluoro-5-propan-2-ylphenyl)-2-hydroxyacetate
CID 117353289
ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171866491
N-[4-(2-amino-5-propan-2-ylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883466
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate (CID 171866516) is ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1cc(C(C)C)ccc1N.
What is the InChIKey of ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate?
The InChIKey is FQJJPIDOQANKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-4-19-14(18)13(17)12(16)10-7-9(8(2)3)5-6-11(10)15/h5-8,12-13,16-17H,4,15H2,1-3H3.
What are the key properties of ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate?
ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate has a molecular weight of 267.32 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171866516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).