tert-butyl 3-[[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethyl]amino]propanoate

C23H37NO5 — CID 54183773

IUPACtert-butyl 3-[[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNCC(=O)Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H37NO5/c1-21(2,3)16-12-15(13-17(20(16)27)22(4,5)6)28-19(26)14-24-11-10-18(25)29-23(7,8)9/h12-13,24,27H,10-11,14H2,1-9H3
InChIKeyPDRZQVOPCRQAKX-UHFFFAOYSA-N
MW407.55 g/mol
LogP4.21
Rot. Bonds6

About tert-butyl 3-[[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethyl]amino]propanoate

tert-butyl 3-[[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethyl]amino]propanoate (PubChem CID 54183773) has the molecular formula C23H37NO5 and a molecular weight of 407.55 g/mol. Its IUPAC name is tert-butyl 3-[[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethyl]amino]propanoate
PubChem CID54183773
Molecular FormulaC23H37NO5
Molecular Weight407.55 g/mol
Exact Mass407.27
IUPAC Nametert-butyl 3-[[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNCC(=O)Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H37NO5/c1-21(2,3)16-12-15(13-17(20(16)27)22(4,5)6)28-19(26)14-24-11-10-18(25)29-23(7,8)9/h12-13,24,27H,10-11,14H2,1-9H3
InChIKeyPDRZQVOPCRQAKX-UHFFFAOYSA-N
XLogP4.21
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,5-ditert-butyl-4-hydroxyphenyl) octanoate
CID 90808029
(3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87998164
(3,5-ditert-butyl-4-hydroxyphenyl) 2-(4-methylcyclohexyl)acetate
CID 90121137
(3-tert-butyl-4-hydroxy-5-methylphenyl) tetradecanoate
CID 91274916
methyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 54383502
tert-butyl 3-(propylamino)propanoate;ethane
CID 143325364
tert-butyl 3-(benzylamino)propanoate
CID 10776134
tert-butyl 2-[2-(3-methylphenyl)ethylamino]acetate
CID 62313916
tert-butyl 3-[(2,4,5-trifluorophenyl)methylamino]propanoate
CID 91127597
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139663069
tert-butyl 3-(3-hydroxypropylamino)propanoate
CID 18940757
phenacyl 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
CID 57134077

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethyl]amino]propanoate (CID 54183773) is tert-butyl 3-[[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethyl]amino]propanoate is CC(C)(C)OC(=O)CCNCC(=O)Oc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethyl]amino]propanoate?
The InChIKey is PDRZQVOPCRQAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO5/c1-21(2,3)16-12-15(13-17(20(16)27)22(4,5)6)28-19(26)14-24-11-10-18(25)29-23(7,8)9/h12-13,24,27H,10-11,14H2,1-9H3.
What are the key properties of tert-butyl 3-[[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethyl]amino]propanoate?
tert-butyl 3-[[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethyl]amino]propanoate has a molecular weight of 407.55 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(3,5-ditert-butyl-4-hydroxyphenoxy)-2-oxoethyl]amino]propanoate is sourced from PubChem (CID 54183773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).