tert-butyl N-(2-amino-2-oxo-1-phenylethyl)carbamate;tert-butyl N-[cyano(phenyl)methyl]carbamate

C26H34N4O5 — CID 162021419

IUPACtert-butyl N-(2-amino-2-oxo-1-phenylethyl)carbamate;tert-butyl N-[cyano(phenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C#N)c1ccccc1.CC(C)(C)OC(=O)NC(C(N)=O)c1ccccc1
InChIInChI=1S/C13H18N2O3.C13H16N2O2/c1-13(2,3)18-12(17)15-10(11(14)16)9-7-5-4-6-8-9;1-13(2,3)17-12(16)15-11(9-14)10-7-5-4-6-8-10/h4-8,10H,1-3H3,(H2,14,16)(H,15,17);4-8,11H,1-3H3,(H,15,16)
InChIKeyYUUJSGRKNPDAID-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.51
Rot. Bonds5

About tert-butyl N-(2-amino-2-oxo-1-phenylethyl)carbamate;tert-butyl N-[cyano(phenyl)methyl]carbamate

tert-butyl N-(2-amino-2-oxo-1-phenylethyl)carbamate;tert-butyl N-[cyano(phenyl)methyl]carbamate (PubChem CID 162021419) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is tert-butyl N-(2-amino-2-oxo-1-phenylethyl)carbamate;tert-butyl N-[cyano(phenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-amino-2-oxo-1-phenylethyl)carbamate;tert-butyl N-[cyano(phenyl)methyl]carbamate
PubChem CID162021419
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Nametert-butyl N-(2-amino-2-oxo-1-phenylethyl)carbamate;tert-butyl N-[cyano(phenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C#N)c1ccccc1.CC(C)(C)OC(=O)NC(C(N)=O)c1ccccc1
InChIInChI=1S/C13H18N2O3.C13H16N2O2/c1-13(2,3)18-12(17)15-10(11(14)16)9-7-5-4-6-8-9;1-13(2,3)17-12(16)15-11(9-14)10-7-5-4-6-8-10/h4-8,10H,1-3H3,(H2,14,16)(H,15,17);4-8,11H,1-3H3,(H,15,16)
InChIKeyYUUJSGRKNPDAID-UHFFFAOYSA-N
XLogP4.51
TPSA143.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate
CID 51723373
tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate
CID 11242589
tert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate
CID 110605601
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
CID 122398460
tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
tert-butyl N-[2-(methoxyamino)-2-oxo-1-phenylethyl]carbamate
CID 110611851
ethyl N-[cyano(phenyl)methyl]carbamate
CID 60763548
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
tert-butyl N-[(1S)-3-hydroxy-2-oxo-1-phenylpropyl]carbamate
CID 91260238
tert-butyl N-[2-(iodoamino)-2-oxo-1-phenylethyl]carbamate
CID 87741813

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-amino-2-oxo-1-phenylethyl)carbamate;tert-butyl N-[cyano(phenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(2-amino-2-oxo-1-phenylethyl)carbamate;tert-butyl N-[cyano(phenyl)methyl]carbamate (CID 162021419) is tert-butyl N-(2-amino-2-oxo-1-phenylethyl)carbamate;tert-butyl N-[cyano(phenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-amino-2-oxo-1-phenylethyl)carbamate;tert-butyl N-[cyano(phenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(2-amino-2-oxo-1-phenylethyl)carbamate;tert-butyl N-[cyano(phenyl)methyl]carbamate is CC(C)(C)OC(=O)NC(C#N)c1ccccc1.CC(C)(C)OC(=O)NC(C(N)=O)c1ccccc1.
What is the InChIKey of tert-butyl N-(2-amino-2-oxo-1-phenylethyl)carbamate;tert-butyl N-[cyano(phenyl)methyl]carbamate?
The InChIKey is YUUJSGRKNPDAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.C13H16N2O2/c1-13(2,3)18-12(17)15-10(11(14)16)9-7-5-4-6-8-9;1-13(2,3)17-12(16)15-11(9-14)10-7-5-4-6-8-10/h4-8,10H,1-3H3,(H2,14,16)(H,15,17);4-8,11H,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-(2-amino-2-oxo-1-phenylethyl)carbamate;tert-butyl N-[cyano(phenyl)methyl]carbamate?
tert-butyl N-(2-amino-2-oxo-1-phenylethyl)carbamate;tert-butyl N-[cyano(phenyl)methyl]carbamate has a molecular weight of 482.58 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-amino-2-oxo-1-phenylethyl)carbamate;tert-butyl N-[cyano(phenyl)methyl]carbamate is sourced from PubChem (CID 162021419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).