ethyl 3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanoate

C13H19NO4 — CID 171866152

IUPACethyl 3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc(C)cc(C)c1N
InChIInChI=1S/C13H19NO4/c1-4-18-13(17)12(16)11(15)9-6-7(2)5-8(3)10(9)14/h5-6,11-12,15-16H,4,14H2,1-3H3
InChIKeyGGDQFZXVXUPHCW-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.84
Rot. Bonds4

About ethyl 3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanoate

ethyl 3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanoate (PubChem CID 171866152) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanoate
PubChem CID171866152
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl 3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc(C)cc(C)c1N
InChIInChI=1S/C13H19NO4/c1-4-18-13(17)12(16)11(15)9-6-7(2)5-8(3)10(9)14/h5-6,11-12,15-16H,4,14H2,1-3H3
InChIKeyGGDQFZXVXUPHCW-UHFFFAOYSA-N
XLogP0.84
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanamide
CID 171868212
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
ethyl 3-(2-amino-3,5-difluorophenyl)-2,3-dihydroxypropanoate
CID 171866176
4-(2-amino-3,5-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171899222
4-amino-1-(2-amino-3,5-dimethylphenyl)butane-1,2-diol
CID 171881305
ethyl 2,3-dihydroxy-3-(4-methoxy-2,5-dimethylphenyl)propanoate
CID 171866438
ethyl 2,3-dihydroxy-3-(3-hydroxy-5-methylphenyl)propanoate
CID 171865738
1-(2-amino-3,5-dimethylphenyl)-4-chlorobutane-1,2-diol
CID 171893848
ethyl 4-amino-3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)benzoate
CID 171867019
ethyl 3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865814
methyl 3-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-methylbenzoate
CID 171866667
ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate
CID 171866516

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanoate (CID 171866152) is ethyl 3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1cc(C)cc(C)c1N.
What is the InChIKey of ethyl 3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanoate?
The InChIKey is GGDQFZXVXUPHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-18-13(17)12(16)11(15)9-6-7(2)5-8(3)10(9)14/h5-6,11-12,15-16H,4,14H2,1-3H3.
What are the key properties of ethyl 3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanoate?
ethyl 3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanoate has a molecular weight of 253.30 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-3,5-dimethylphenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171866152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).