(3,5-ditert-butyl-4-hydroxy-2-propan-2-ylphenyl) 2-aminoacetate

C19H31NO3 — CID 19363191

IUPAC(3,5-ditert-butyl-4-hydroxy-2-propan-2-ylphenyl) 2-aminoacetate
SMILESCC(C)c1c(OC(=O)CN)cc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C19H31NO3/c1-11(2)15-13(23-14(21)10-20)9-12(18(3,4)5)17(22)16(15)19(6,7)8/h9,11,22H,10,20H2,1-8H3
InChIKeyCUIVXZWISDKTJF-UHFFFAOYSA-N
MW321.46 g/mol
LogP3.97
Rot. Bonds3

About (3,5-ditert-butyl-4-hydroxy-2-propan-2-ylphenyl) 2-aminoacetate

(3,5-ditert-butyl-4-hydroxy-2-propan-2-ylphenyl) 2-aminoacetate (PubChem CID 19363191) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxy-2-propan-2-ylphenyl) 2-aminoacetate.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxy-2-propan-2-ylphenyl) 2-aminoacetate
PubChem CID19363191
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name(3,5-ditert-butyl-4-hydroxy-2-propan-2-ylphenyl) 2-aminoacetate
SMILESCC(C)c1c(OC(=O)CN)cc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C19H31NO3/c1-11(2)15-13(23-14(21)10-20)9-12(18(3,4)5)17(22)16(15)19(6,7)8/h9,11,22H,10,20H2,1-8H3
InChIKeyCUIVXZWISDKTJF-UHFFFAOYSA-N
XLogP3.97
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-ditert-butyl-4-hydroxy-2-methylphenyl) 2-methylpropanoate
CID 123527017
[3-[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-2,4-dihydroxyphenyl)propanoate
CID 162216305
(5-tert-butyl-2-ethoxy-4-hydroxy-3-methylphenyl) propanoate
CID 174931338
3,5-ditert-butyl-4-hydroxy-2-octadecan-2-ylbenzoic acid
CID 174750535
2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid
CID 87078128
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate
CID 154392115
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid
CID 154014380
(3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87998164
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87082508
methyl 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)-3-oxopropanoate
CID 123907689

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxy-2-propan-2-ylphenyl) 2-aminoacetate?
The IUPAC name of (3,5-ditert-butyl-4-hydroxy-2-propan-2-ylphenyl) 2-aminoacetate (CID 19363191) is (3,5-ditert-butyl-4-hydroxy-2-propan-2-ylphenyl) 2-aminoacetate.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxy-2-propan-2-ylphenyl) 2-aminoacetate?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxy-2-propan-2-ylphenyl) 2-aminoacetate is CC(C)c1c(OC(=O)CN)cc(C(C)(C)C)c(O)c1C(C)(C)C.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxy-2-propan-2-ylphenyl) 2-aminoacetate?
The InChIKey is CUIVXZWISDKTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-11(2)15-13(23-14(21)10-20)9-12(18(3,4)5)17(22)16(15)19(6,7)8/h9,11,22H,10,20H2,1-8H3.
What are the key properties of (3,5-ditert-butyl-4-hydroxy-2-propan-2-ylphenyl) 2-aminoacetate?
(3,5-ditert-butyl-4-hydroxy-2-propan-2-ylphenyl) 2-aminoacetate has a molecular weight of 321.46 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxy-2-propan-2-ylphenyl) 2-aminoacetate is sourced from PubChem (CID 19363191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).