methyl (2R)-3-(4-cyanophenoxy)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

C20H27N3O6 — CID 118862961

IUPACmethyl (2R)-3-(4-cyanophenoxy)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](COc1ccc(C#N)cc1)NC(=O)C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H27N3O6/c1-19(2,3)29-18(26)23-20(4,5)17(25)22-15(16(24)27-6)12-28-14-9-7-13(11-21)8-10-14/h7-10,15H,12H2,1-6H3,(H,22,25)(H,23,26)/t15-/m1/s1
InChIKeyPKIVGBUGHVBARW-OAHLLOKOSA-N
MW405.45 g/mol
LogP1.90
Rot. Bonds7

About methyl (2R)-3-(4-cyanophenoxy)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

methyl (2R)-3-(4-cyanophenoxy)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (PubChem CID 118862961) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl (2R)-3-(4-cyanophenoxy)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(4-cyanophenoxy)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
PubChem CID118862961
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Namemethyl (2R)-3-(4-cyanophenoxy)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@@H](COc1ccc(C#N)cc1)NC(=O)C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H27N3O6/c1-19(2,3)29-18(26)23-20(4,5)17(25)22-15(16(24)27-6)12-28-14-9-7-13(11-21)8-10-14/h7-10,15H,12H2,1-6H3,(H,22,25)(H,23,26)/t15-/m1/s1
InChIKeyPKIVGBUGHVBARW-OAHLLOKOSA-N
XLogP1.90
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-3-(4-cyanophenoxy)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate with MolForge

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Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
methyl (2S)-4-(5-cyano-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134373211
methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
CID 57214197
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-yloxypropanoate
CID 118862766
(2R)-3-(4-cyanophenoxy)-2-methylpropanamide
CID 70943065
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-methylpropoxy)phenyl]propanoate
CID 174441374
[(2R)-1-(4-cyanophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] methanesulfonate
CID 87919430
methyl 3-(2-amino-4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139301173
2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 21222063
methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 77352925
methyl 3-(3-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118862695
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(4-cyanophenoxy)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2R)-3-(4-cyanophenoxy)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (CID 118862961) is methyl (2R)-3-(4-cyanophenoxy)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-3-(4-cyanophenoxy)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2R)-3-(4-cyanophenoxy)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is COC(=O)[C@@H](COc1ccc(C#N)cc1)NC(=O)C(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-3-(4-cyanophenoxy)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The InChIKey is PKIVGBUGHVBARW-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-19(2,3)29-18(26)23-20(4,5)17(25)22-15(16(24)27-6)12-28-14-9-7-13(11-21)8-10-14/h7-10,15H,12H2,1-6H3,(H,22,25)(H,23,26)/t15-/m1/s1.
What are the key properties of methyl (2R)-3-(4-cyanophenoxy)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
methyl (2R)-3-(4-cyanophenoxy)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate has a molecular weight of 405.45 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(4-cyanophenoxy)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 118862961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).