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

C23H34BrNO5 — CID 157083969

IUPACethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-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)c1
InChIInChI=1S/C23H34BrNO5/c1-8-29-20(27)12-16(11-19(26)14-25-21(28)30-23(5,6)7)15-9-17(22(2,3)4)13-18(24)10-15/h9-10,13,16H,8,11-12,14H2,1-7H3,(H,25,28)/t16-/m0/s1
InChIKeyADWJQMAXYXONBV-INIZCTEOSA-N
MW484.43 g/mol
LogP5.27
Rot. Bonds8

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

ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate (PubChem CID 157083969) has the molecular formula C23H34BrNO5 and a molecular weight of 484.43 g/mol. Its IUPAC name is ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
PubChem CID157083969
Molecular FormulaC23H34BrNO5
Molecular Weight484.43 g/mol
Exact Mass483.16
IUPAC Nameethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-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)c1
InChIInChI=1S/C23H34BrNO5/c1-8-29-20(27)12-16(11-19(26)14-25-21(28)30-23(5,6)7)15-9-17(22(2,3)4)13-18(24)10-15/h9-10,13,16H,8,11-12,14H2,1-7H3,(H,25,28)/t16-/m0/s1
InChIKeyADWJQMAXYXONBV-INIZCTEOSA-N
XLogP5.27
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.43
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
The IUPAC name of ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate (CID 157083969) is ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate.
What is the SMILES notation for ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
The canonical SMILES for ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-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)c1.
What is the InChIKey of ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
The InChIKey is ADWJQMAXYXONBV-INIZCTEOSA-N. The full InChI is InChI=1S/C23H34BrNO5/c1-8-29-20(27)12-16(11-19(26)14-25-21(28)30-23(5,6)7)15-9-17(22(2,3)4)13-18(24)10-15/h9-10,13,16H,8,11-12,14H2,1-7H3,(H,25,28)/t16-/m0/s1.
What are the key properties of ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate?
ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate has a molecular weight of 484.43 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(3-bromo-5-tert-butylphenyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate is sourced from PubChem (CID 157083969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).