ethyl (3S)-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate

C23H34BrNO6 — CID 159893128

IUPACethyl (3S)-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
SMILESCCOC(=O)C[C@H](CC(=O)CNC(=O)OC(C)(C)C)c1cc(Br)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H34BrNO6/c1-8-30-19(27)10-14(9-16(26)13-25-21(29)31-23(5,6)7)17-11-15(24)12-18(20(17)28)22(2,3)4/h11-12,14,28H,8-10,13H2,1-7H3,(H,25,29)/t14-/m0/s1
InChIKeyNUZVYCFQLPWMQS-AWEZNQCLSA-N
MW500.43 g/mol
LogP4.97
Rot. Bonds8

About ethyl (3S)-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate

ethyl (3S)-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate (PubChem CID 159893128) has the molecular formula C23H34BrNO6 and a molecular weight of 500.43 g/mol. Its IUPAC name is ethyl (3S)-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
PubChem CID159893128
Molecular FormulaC23H34BrNO6
Molecular Weight500.43 g/mol
Exact Mass499.16
IUPAC Nameethyl (3S)-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
SMILESCCOC(=O)C[C@H](CC(=O)CNC(=O)OC(C)(C)C)c1cc(Br)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H34BrNO6/c1-8-30-19(27)10-14(9-16(26)13-25-21(29)31-23(5,6)7)17-11-15(24)12-18(20(17)28)22(2,3)4/h11-12,14,28H,8-10,13H2,1-7H3,(H,25,29)/t14-/m0/s1
InChIKeyNUZVYCFQLPWMQS-AWEZNQCLSA-N
XLogP4.97
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (3S)-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate with MolForge

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Related Compounds

ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 157083969
ethyl (3S)-6-amino-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-5-oxohexanoate
CID 157148760
ethyl 3-[(2-aminoacetyl)amino]-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)propanoate
CID 130349957
ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 59984220
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 130277620
ethyl 3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 20619340
ethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170000439
ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 72970811
tert-butyl 3-(5-hydroxy-2-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118277046
tert-butyl N-[3-(5-bromo-2-ethoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833437
tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate
CID 71665188
ethyl 3-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3,5-dimethylphenyl)acetyl]amino]propanoate
CID 18018966

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
The IUPAC name of ethyl (3S)-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate (CID 159893128) is ethyl (3S)-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate.
What is the SMILES notation for ethyl (3S)-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
The canonical SMILES for ethyl (3S)-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate is CCOC(=O)C[C@H](CC(=O)CNC(=O)OC(C)(C)C)c1cc(Br)cc(C(C)(C)C)c1O.
What is the InChIKey of ethyl (3S)-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
The InChIKey is NUZVYCFQLPWMQS-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H34BrNO6/c1-8-30-19(27)10-14(9-16(26)13-25-21(29)31-23(5,6)7)17-11-15(24)12-18(20(17)28)22(2,3)4/h11-12,14,28H,8-10,13H2,1-7H3,(H,25,29)/t14-/m0/s1.
What are the key properties of ethyl (3S)-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
ethyl (3S)-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate has a molecular weight of 500.43 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate is sourced from PubChem (CID 159893128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).