ethyl (3S)-3-(3-tert-butyl-5-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoate

C22H31N3O5 — CID 118242131

IUPACethyl (3S)-3-(3-tert-butyl-5-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)NC(=O)OC(C)(C)C)c1cc(C#N)cc(C(C)(C)C)c1
InChIInChI=1S/C22H31N3O5/c1-8-29-18(26)12-17(24-19(27)25-20(28)30-22(5,6)7)15-9-14(13-23)10-16(11-15)21(2,3)4/h9-11,17H,8,12H2,1-7H3,(H2,24,25,27,28)/t17-/m0/s1
InChIKeyLZWNMASVSXMZIV-KRWDZBQOSA-N
MW417.51 g/mol
LogP4.08
Rot. Bonds5

About ethyl (3S)-3-(3-tert-butyl-5-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoate

ethyl (3S)-3-(3-tert-butyl-5-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoate (PubChem CID 118242131) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl (3S)-3-(3-tert-butyl-5-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(3-tert-butyl-5-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoate
PubChem CID118242131
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Nameethyl (3S)-3-(3-tert-butyl-5-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)NC(=O)OC(C)(C)C)c1cc(C#N)cc(C(C)(C)C)c1
InChIInChI=1S/C22H31N3O5/c1-8-29-18(26)12-17(24-19(27)25-20(28)30-22(5,6)7)15-9-14(13-23)10-16(11-15)21(2,3)4/h9-11,17H,8,12H2,1-7H3,(H2,24,25,27,28)/t17-/m0/s1
InChIKeyLZWNMASVSXMZIV-KRWDZBQOSA-N
XLogP4.08
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (3S)-3-(3-tert-butyl-5-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoate with MolForge

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Related Compounds

ethyl (3S)-3-amino-3-[3-cyano-5-(2-hydroxypropan-2-yl)phenyl]propanoate
CID 118242139
ethyl (3S)-3-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86587223
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614834
tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate
CID 58902321
ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 118242159
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
tert-butyl N-[1-(3-cyanophenyl)-2-hydroxyethyl]carbamate
CID 22134967
ethyl (3S)-3-(3-bromo-2,6-difluoro-5-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171825950
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 87297630
tert-butyl N-[1-(3-cyano-5-fluorophenyl)ethyl]carbamate
CID 86651093
ethyl 3-(5-bromo-2-fluoro-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170000439
ethyl 2-[2-cyano-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate
CID 123702114

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(3-tert-butyl-5-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoate?
The IUPAC name of ethyl (3S)-3-(3-tert-butyl-5-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoate (CID 118242131) is ethyl (3S)-3-(3-tert-butyl-5-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoate.
What is the SMILES notation for ethyl (3S)-3-(3-tert-butyl-5-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoate?
The canonical SMILES for ethyl (3S)-3-(3-tert-butyl-5-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoate is CCOC(=O)C[C@H](NC(=O)NC(=O)OC(C)(C)C)c1cc(C#N)cc(C(C)(C)C)c1.
What is the InChIKey of ethyl (3S)-3-(3-tert-butyl-5-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoate?
The InChIKey is LZWNMASVSXMZIV-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-8-29-18(26)12-17(24-19(27)25-20(28)30-22(5,6)7)15-9-14(13-23)10-16(11-15)21(2,3)4/h9-11,17H,8,12H2,1-7H3,(H2,24,25,27,28)/t17-/m0/s1.
What are the key properties of ethyl (3S)-3-(3-tert-butyl-5-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoate?
ethyl (3S)-3-(3-tert-butyl-5-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoate has a molecular weight of 417.51 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(3-tert-butyl-5-cyanophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylcarbamoylamino]propanoate is sourced from PubChem (CID 118242131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).