ethyl (2R)-2-amino-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C33H51NO4 — CID 92844540

IUPACethyl (2R)-2-amino-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCCOC(=O)[C@H](N)C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H51NO4/c1-14-38-29(37)26(34)25(19-15-21(30(2,3)4)27(35)22(16-19)31(5,6)7)20-17-23(32(8,9)10)28(36)24(18-20)33(11,12)13/h15-18,25-26,35-36H,14,34H2,1-13H3/t26-/m1/s1
InChIKeyIRXUOCSUSVKRCQ-AREMUKBSSA-N
MW525.77 g/mol
LogP7.31
Rot. Bonds5

About ethyl (2R)-2-amino-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

ethyl (2R)-2-amino-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 92844540) has the molecular formula C33H51NO4 and a molecular weight of 525.77 g/mol. Its IUPAC name is ethyl (2R)-2-amino-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-amino-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID92844540
Molecular FormulaC33H51NO4
Molecular Weight525.77 g/mol
Exact Mass525.38
IUPAC Nameethyl (2R)-2-amino-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCCOC(=O)[C@H](N)C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H51NO4/c1-14-38-29(37)26(34)25(19-15-21(30(2,3)4)27(35)22(16-19)31(5,6)7)20-17-23(32(8,9)10)28(36)24(18-20)33(11,12)13/h15-18,25-26,35-36H,14,34H2,1-13H3/t26-/m1/s1
InChIKeyIRXUOCSUSVKRCQ-AREMUKBSSA-N
XLogP7.31
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.77
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117420045
2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873
methyl (2S,3S)-2-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-thiophen-2-ylpropanoate
CID 134954513
2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87082508
4-[(1R)-1-aminopropyl]-2,6-ditert-butylphenol;hydrochloride
CID 171197802
3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
CID 170875716
(3,5-ditert-butyl-4-hydroxyphenyl) 2-methylpropanoate;ethyl acetate
CID 158750681
4-[(1S,2R)-1-amino-2-hydroxypentyl]-2,6-ditert-butylphenol
CID 171162047
3-amino-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;hydrate
CID 170872551
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
2-tert-butyl-6-methyl-4-[1,2,2-tris(3-tert-butyl-4-hydroxy-5-methylphenyl)ethyl]phenol
CID 22725885

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-amino-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of ethyl (2R)-2-amino-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 92844540) is ethyl (2R)-2-amino-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl (2R)-2-amino-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl (2R)-2-amino-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CCOC(=O)[C@H](N)C(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of ethyl (2R)-2-amino-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is IRXUOCSUSVKRCQ-AREMUKBSSA-N. The full InChI is InChI=1S/C33H51NO4/c1-14-38-29(37)26(34)25(19-15-21(30(2,3)4)27(35)22(16-19)31(5,6)7)20-17-23(32(8,9)10)28(36)24(18-20)33(11,12)13/h15-18,25-26,35-36H,14,34H2,1-13H3/t26-/m1/s1.
What are the key properties of ethyl (2R)-2-amino-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
ethyl (2R)-2-amino-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 525.77 g/mol, XLogP of 7.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-amino-3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 92844540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).