benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate

C20H25NO2 — CID 59064326

IUPACbenzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H25NO2/c1-20(2,3)18(14-16-10-6-4-7-11-16)21-19(22)23-15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,21,22)/t18-/m0/s1
InChIKeyMUGZKBBARCWHOB-SFHVURJKSA-N
MW311.43 g/mol
LogP4.57
Rot. Bonds5

About benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate

benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate (PubChem CID 59064326) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
PubChem CID59064326
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Namebenzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H25NO2/c1-20(2,3)18(14-16-10-6-4-7-11-16)21-19(22)23-15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,21,22)/t18-/m0/s1
InChIKeyMUGZKBBARCWHOB-SFHVURJKSA-N
XLogP4.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl N-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 77305296
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
[(2S,5S)-1-hydroxy-6,6-dimethyl-5-(phenylmethoxycarbonylamino)heptan-2-yl]carbamic acid
CID 86339972
benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 12968114
benzyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11068208
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl N-[(2S,3S)-3-methyl-1-phenyl-3-(prop-2-enylcarbamoyl)hex-5-en-2-yl]carbamate
CID 102151861
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 87673023
(2S,3S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 70070486
(3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 124868117
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate (CID 59064326) is benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate is CC(C)(C)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate?
The InChIKey is MUGZKBBARCWHOB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25NO2/c1-20(2,3)18(14-16-10-6-4-7-11-16)21-19(22)23-15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,21,22)/t18-/m0/s1.
What are the key properties of benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate?
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate has a molecular weight of 311.43 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59064326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).