tert-butyl N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]carbamate

C25H33NO3 — CID 159715005

IUPACtert-butyl N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]carbamate
SMILESCc1ccc(C(C)C)c(C(=O)CC[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)c1
InChIInChI=1S/C25H33NO3/c1-17(2)20-13-12-18(3)16-21(20)23(27)15-14-22(19-10-8-7-9-11-19)26-24(28)29-25(4,5)6/h7-13,16-17,22H,14-15H2,1-6H3,(H,26,28)/t22-/m1/s1
InChIKeyAYWQDWQDZPBPNT-JOCHJYFZSA-N
MW395.54 g/mol
LogP6.35
Rot. Bonds7

About tert-butyl N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]carbamate

tert-butyl N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]carbamate (PubChem CID 159715005) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is tert-butyl N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]carbamate
PubChem CID159715005
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Nametert-butyl N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]carbamate
SMILESCc1ccc(C(C)C)c(C(=O)CC[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)c1
InChIInChI=1S/C25H33NO3/c1-17(2)20-13-12-18(3)16-21(20)23(27)15-14-22(19-10-8-7-9-11-19)26-24(28)29-25(4,5)6/h7-13,16-17,22H,14-15H2,1-6H3,(H,26,28)/t22-/m1/s1
InChIKeyAYWQDWQDZPBPNT-JOCHJYFZSA-N
XLogP6.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]carbamate with MolForge

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Related Compounds

(2R)-2-amino-N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]propanamide;hydrochloride
CID 159122628
tert-butyl 4-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-4-oxobutanoate;tert-butyl N-[(1R)-1-phenylethyl]carbamate;carbon dioxide;methanol;5-methyl-2-propan-2-ylphenol;[2-[[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]amino]-2-oxoethyl]azanium;[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]azanium;dichloride
CID 162096970
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
CID 14003425
tert-butyl N-[5-(2-methoxy-4-methylphenyl)-5-oxopentan-2-yl]carbamate
CID 166775930
4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)butanoic acid
CID 123772508
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]carbamate (CID 159715005) is tert-butyl N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]carbamate is Cc1ccc(C(C)C)c(C(=O)CC[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)c1.
What is the InChIKey of tert-butyl N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]carbamate?
The InChIKey is AYWQDWQDZPBPNT-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H33NO3/c1-17(2)20-13-12-18(3)16-21(20)23(27)15-14-22(19-10-8-7-9-11-19)26-24(28)29-25(4,5)6/h7-13,16-17,22H,14-15H2,1-6H3,(H,26,28)/t22-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]carbamate?
tert-butyl N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]carbamate has a molecular weight of 395.54 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]carbamate is sourced from PubChem (CID 159715005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).