benzyl N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate

C25H33N3O3 — CID 59973864

IUPACbenzyl N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate
SMILESCC(C)(CCC#N)CN(CC(O)[C@@H](N)Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H33N3O3/c1-25(2,14-9-15-26)19-28(24(30)31-18-21-12-7-4-8-13-21)17-23(29)22(27)16-20-10-5-3-6-11-20/h3-8,10-13,22-23,29H,9,14,16-19,27H2,1-2H3/t22-,23?/m0/s1
InChIKeyMCWQGLDYAKNPLR-NQCNTLBGSA-N
MW423.56 g/mol
LogP3.89
Rot. Bonds11

About benzyl N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate

benzyl N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate (PubChem CID 59973864) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is benzyl N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate
PubChem CID59973864
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Namebenzyl N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate
SMILESCC(C)(CCC#N)CN(CC(O)[C@@H](N)Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H33N3O3/c1-25(2,14-9-15-26)19-28(24(30)31-18-21-12-7-4-8-13-21)17-23(29)22(27)16-20-10-5-3-6-11-20/h3-8,10-13,22-23,29H,9,14,16-19,27H2,1-2H3/t22-,23?/m0/s1
InChIKeyMCWQGLDYAKNPLR-NQCNTLBGSA-N
XLogP3.89
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate;1,3-dioxan-5-yl N-[(2S,3R)-4-[(4-cyano-2,2-dimethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate;hydrochloride
CID 160587467
tert-butyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 59890919
benzyl N-(4-cyano-2,2-dimethylbutyl)-N-[(2R,3S)-3-(1,3-dioxan-5-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]carbamate;benzyl N-(4-cyano-2,2-dimethylbutyl)-N-[(2R,3S)-2-hydroxy-4-phenyl-3-[(2,2,2-trifluoroacetyl)amino]butyl]carbamate;1,3-dioxan-5-yl (4-nitrophenyl) carbonate
CID 161258545
[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)carbamic acid
CID 68714572
benzyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 151392650
tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 58759815
tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 68823723
benzyl N-(2-amino-3-phenylpropanoyl)-N-tert-butylcarbamate
CID 121493861
(3R,4S)-4-amino-3-hydroxy-5-phenylpentanenitrile
CID 70364729
tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)-(4-methylphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 20706750
4-amino-2-methyl-3-oxo-5-phenyl-2-(N-phenylmethoxycarbonylanilino)pentanoic acid
CID 173433101
tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate
CID 67669797

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate?
The IUPAC name of benzyl N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate (CID 59973864) is benzyl N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate.
What is the SMILES notation for benzyl N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate?
The canonical SMILES for benzyl N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate is CC(C)(CCC#N)CN(CC(O)[C@@H](N)Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate?
The InChIKey is MCWQGLDYAKNPLR-NQCNTLBGSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-25(2,14-9-15-26)19-28(24(30)31-18-21-12-7-4-8-13-21)17-23(29)22(27)16-20-10-5-3-6-11-20/h3-8,10-13,22-23,29H,9,14,16-19,27H2,1-2H3/t22-,23?/m0/s1.
What are the key properties of benzyl N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate?
benzyl N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate has a molecular weight of 423.56 g/mol, XLogP of 3.89, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(4-cyano-2,2-dimethylbutyl)carbamate is sourced from PubChem (CID 59973864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).