ethyl (3S)-6-amino-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-5-oxohexanoate

C18H26BrNO4 — CID 157148760

IUPACethyl (3S)-6-amino-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-5-oxohexanoate
SMILESCCOC(=O)C[C@H](CC(=O)CN)c1cc(Br)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H26BrNO4/c1-5-24-16(22)7-11(6-13(21)10-20)14-8-12(19)9-15(17(14)23)18(2,3)4/h8-9,11,23H,5-7,10,20H2,1-4H3/t11-/m0/s1
InChIKeyAKZYAIRPICRWOO-NSHDSACASA-N
MW400.31 g/mol
LogP3.41
Rot. Bonds7

About ethyl (3S)-6-amino-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-5-oxohexanoate

ethyl (3S)-6-amino-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-5-oxohexanoate (PubChem CID 157148760) has the molecular formula C18H26BrNO4 and a molecular weight of 400.31 g/mol. Its IUPAC name is ethyl (3S)-6-amino-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-5-oxohexanoate.

Molecular Properties

Compound Nameethyl (3S)-6-amino-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-5-oxohexanoate
PubChem CID157148760
Molecular FormulaC18H26BrNO4
Molecular Weight400.31 g/mol
Exact Mass399.10
IUPAC Nameethyl (3S)-6-amino-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-5-oxohexanoate
SMILESCCOC(=O)C[C@H](CC(=O)CN)c1cc(Br)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H26BrNO4/c1-5-24-16(22)7-11(6-13(21)10-20)14-8-12(19)9-15(17(14)23)18(2,3)4/h8-9,11,23H,5-7,10,20H2,1-4H3/t11-/m0/s1
InChIKeyAKZYAIRPICRWOO-NSHDSACASA-N
XLogP3.41
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 159893128
ethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)propanoate
CID 130349957
2-(4-aminobutan-2-yl)-4-bromo-6-tert-butylphenol
CID 117483916
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)propanoate
CID 171212910
ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate
CID 59984237
ethyl 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyacetate
CID 117383969
ethyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117420045
ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 157083969
ethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 117469979
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897974
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-6-amino-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-5-oxohexanoate?
The IUPAC name of ethyl (3S)-6-amino-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-5-oxohexanoate (CID 157148760) is ethyl (3S)-6-amino-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-5-oxohexanoate.
What is the SMILES notation for ethyl (3S)-6-amino-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-5-oxohexanoate?
The canonical SMILES for ethyl (3S)-6-amino-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-5-oxohexanoate is CCOC(=O)C[C@H](CC(=O)CN)c1cc(Br)cc(C(C)(C)C)c1O.
What is the InChIKey of ethyl (3S)-6-amino-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-5-oxohexanoate?
The InChIKey is AKZYAIRPICRWOO-NSHDSACASA-N. The full InChI is InChI=1S/C18H26BrNO4/c1-5-24-16(22)7-11(6-13(21)10-20)14-8-12(19)9-15(17(14)23)18(2,3)4/h8-9,11,23H,5-7,10,20H2,1-4H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-6-amino-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-5-oxohexanoate?
ethyl (3S)-6-amino-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-5-oxohexanoate has a molecular weight of 400.31 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-6-amino-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-5-oxohexanoate is sourced from PubChem (CID 157148760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).