tert-butyl N-[(2S)-4-cyano-4-(furan-2-yl)-3-oxo-1-phenylbutan-2-yl]carbamate

C20H22N2O4 — CID 54418360

IUPACtert-butyl N-[(2S)-4-cyano-4-(furan-2-yl)-3-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C(C#N)c1ccco1
InChIInChI=1S/C20H22N2O4/c1-20(2,3)26-19(24)22-16(12-14-8-5-4-6-9-14)18(23)15(13-21)17-10-7-11-25-17/h4-11,15-16H,12H2,1-3H3,(H,22,24)/t15?,16-/m0/s1
InChIKeyVZBAHRKPFCADLG-LYKKTTPLSA-N
MW354.41 g/mol
LogP3.59
Rot. Bonds6

About tert-butyl N-[(2S)-4-cyano-4-(furan-2-yl)-3-oxo-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S)-4-cyano-4-(furan-2-yl)-3-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 54418360) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-cyano-4-(furan-2-yl)-3-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-cyano-4-(furan-2-yl)-3-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID54418360
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Nametert-butyl N-[(2S)-4-cyano-4-(furan-2-yl)-3-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C(C#N)c1ccco1
InChIInChI=1S/C20H22N2O4/c1-20(2,3)26-19(24)22-16(12-14-8-5-4-6-9-14)18(23)15(13-21)17-10-7-11-25-17/h4-11,15-16H,12H2,1-3H3,(H,22,24)/t15?,16-/m0/s1
InChIKeyVZBAHRKPFCADLG-LYKKTTPLSA-N
XLogP3.59
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70374272
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657
CID 101486195
CID 101486195
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
tert-butyl N-[(2S)-3-(4-aminophenyl)-1-(furan-2-yl)-1-oxopropan-2-yl]carbamate
CID 21356057
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735
tert-butyl N-[(Z,2S)-3-oxo-1-phenylhex-4-en-2-yl]carbamate
CID 177428679

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-cyano-4-(furan-2-yl)-3-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-cyano-4-(furan-2-yl)-3-oxo-1-phenylbutan-2-yl]carbamate (CID 54418360) is tert-butyl N-[(2S)-4-cyano-4-(furan-2-yl)-3-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-cyano-4-(furan-2-yl)-3-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-cyano-4-(furan-2-yl)-3-oxo-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C(C#N)c1ccco1.
What is the InChIKey of tert-butyl N-[(2S)-4-cyano-4-(furan-2-yl)-3-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is VZBAHRKPFCADLG-LYKKTTPLSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-20(2,3)26-19(24)22-16(12-14-8-5-4-6-9-14)18(23)15(13-21)17-10-7-11-25-17/h4-11,15-16H,12H2,1-3H3,(H,22,24)/t15?,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-cyano-4-(furan-2-yl)-3-oxo-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-cyano-4-(furan-2-yl)-3-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 354.41 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-cyano-4-(furan-2-yl)-3-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 54418360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).