tert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate

C26H38N2O3 — CID 67617922

IUPACtert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate
SMILESCC(C)CN[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38N2O3/c1-20(2)17-27-23(16-21-12-8-6-9-13-21)24(29)19-28(25(30)31-26(3,4)5)18-22-14-10-7-11-15-22/h6-15,20,23-24,27,29H,16-19H2,1-5H3/t23-,24-/m0/s1
InChIKeyWOLKGQDZJNKZNN-ZEQRLZLVSA-N
MW426.60 g/mol
LogP4.64
Rot. Bonds10

About tert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate

tert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate (PubChem CID 67617922) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate
PubChem CID67617922
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Nametert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate
SMILESCC(C)CN[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H38N2O3/c1-20(2)17-27-23(16-21-12-8-6-9-13-21)24(29)19-28(25(30)31-26(3,4)5)18-22-14-10-7-11-15-22/h6-15,20,23-24,27,29H,16-19H2,1-5H3/t23-,24-/m0/s1
InChIKeyWOLKGQDZJNKZNN-ZEQRLZLVSA-N
XLogP4.64
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 59890919
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
tert-butyl N-[2-hydroxy-3-[(2-methyl-3-methylsulfonylpropanoyl)amino]-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 18731989
methyl (2S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylpropanoate
CID 134924895
tert-butyl N-[3-[[(2S)-2-[(2-chloroacetyl)amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 91474995
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-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59031962
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10813492
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 57366743
tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 68826545

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate (CID 67617922) is tert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate is CC(C)CN[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate?
The InChIKey is WOLKGQDZJNKZNN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-20(2)17-27-23(16-21-12-8-6-9-13-21)24(29)19-28(25(30)31-26(3,4)5)18-22-14-10-7-11-15-22/h6-15,20,23-24,27,29H,16-19H2,1-5H3/t23-,24-/m0/s1.
What are the key properties of tert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate?
tert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate has a molecular weight of 426.60 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(2S,3S)-2-hydroxy-3-(2-methylpropylamino)-4-phenylbutyl]carbamate is sourced from PubChem (CID 67617922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).