ethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate

C16H25NO4 — CID 171898039

IUPACethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cc(C(C)(C)C)ccc1N
InChIInChI=1S/C16H25NO4/c1-5-21-14(19)9-13(18)15(20)11-8-10(16(2,3)4)6-7-12(11)17/h6-8,13,15,18,20H,5,9,17H2,1-4H3
InChIKeyWRDQDKOPHGDHIX-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.91
Rot. Bonds5

About ethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate

ethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate (PubChem CID 171898039) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate
PubChem CID171898039
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nameethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1cc(C(C)(C)C)ccc1N
InChIInChI=1S/C16H25NO4/c1-5-21-14(19)9-13(18)15(20)11-8-10(16(2,3)4)6-7-12(11)17/h6-8,13,15,18,20H,5,9,17H2,1-4H3
InChIKeyWRDQDKOPHGDHIX-UHFFFAOYSA-N
XLogP1.91
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.91
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

ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171898528
ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate
CID 171897457
5-amino-2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171897848
methyl 4-(2-amino-5-chlorophenyl)-3,4-dihydroxybutanoate
CID 171895291
ethyl 4-(4-amino-2-chloro-5-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171897865
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-3-hydroxybenzoic acid
CID 171897743
ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898311
4-(2-amino-5-methylphenyl)-3,4-dihydroxybutanamide
CID 171898906
ethyl 4-(5-fluoro-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171896910
ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897974
ethyl 4-(2-bromophenyl)-3,4-dihydroxybutanoate
CID 171898431
ethyl 3,4-dihydroxy-4-(2-sulfamoylphenyl)butanoate
CID 171897814

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate (CID 171898039) is ethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1cc(C(C)(C)C)ccc1N.
What is the InChIKey of ethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate?
The InChIKey is WRDQDKOPHGDHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-21-14(19)9-13(18)15(20)11-8-10(16(2,3)4)6-7-12(11)17/h6-8,13,15,18,20H,5,9,17H2,1-4H3.
What are the key properties of ethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate?
ethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate has a molecular weight of 295.38 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-5-tert-butylphenyl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171898039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).