tert-butyl 2-[[(2R)-1-cyano-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

C22H32N2O4 — CID 140765310

IUPACtert-butyl 2-[[(2R)-1-cyano-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@@H](CC#N)Cc1ccccc1
InChIInChI=1S/C22H32N2O4/c1-21(2,3)27-19(25)15-24(16-20(26)28-22(4,5)6)18(12-13-23)14-17-10-8-7-9-11-17/h7-11,18H,12,14-16H2,1-6H3/t18-/m0/s1
InChIKeySHXLJOIDAYFFNT-SFHVURJKSA-N
MW388.51 g/mol
LogP3.50
Rot. Bonds8

About tert-butyl 2-[[(2R)-1-cyano-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

tert-butyl 2-[[(2R)-1-cyano-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (PubChem CID 140765310) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl 2-[[(2R)-1-cyano-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2R)-1-cyano-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
PubChem CID140765310
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Nametert-butyl 2-[[(2R)-1-cyano-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@@H](CC#N)Cc1ccccc1
InChIInChI=1S/C22H32N2O4/c1-21(2,3)27-19(25)15-24(16-20(26)28-22(4,5)6)18(12-13-23)14-17-10-8-7-9-11-17/h7-11,18H,12,14-16H2,1-6H3/t18-/m0/s1
InChIKeySHXLJOIDAYFFNT-SFHVURJKSA-N
XLogP3.50
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[(2R)-1-cyano-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate with MolForge

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Related Compounds

tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
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CID 68888451
tert-butyl 2-[[1-bromo-3-(4-ethoxyphenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 67571121
tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate
CID 54114553
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
tert-butyl 2-[[1-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylpropan-2-yl]amino]acetate
CID 70255945
tert-butyl 2-[benzyl-[2-[[2-[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate
CID 58922152
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1-(phenylmethoxycarbonylamino)propan-2-yl]amino]acetate
CID 23510759
tert-butyl 2-[(4-cyanophenyl)methyl-propan-2-ylamino]acetate
CID 86866922
benzyl 3-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butanoate
CID 70253619
tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2R)-1-cyano-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2R)-1-cyano-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (CID 140765310) is tert-butyl 2-[[(2R)-1-cyano-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2R)-1-cyano-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2R)-1-cyano-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@@H](CC#N)Cc1ccccc1.
What is the InChIKey of tert-butyl 2-[[(2R)-1-cyano-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The InChIKey is SHXLJOIDAYFFNT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-21(2,3)27-19(25)15-24(16-20(26)28-22(4,5)6)18(12-13-23)14-17-10-8-7-9-11-17/h7-11,18H,12,14-16H2,1-6H3/t18-/m0/s1.
What are the key properties of tert-butyl 2-[[(2R)-1-cyano-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
tert-butyl 2-[[(2R)-1-cyano-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate has a molecular weight of 388.51 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2R)-1-cyano-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 140765310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).