benzyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C24H30F2N2O5 — CID 151392650

IUPACbenzyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(F)(F)C(O)C(N)Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H30F2N2O5/c1-23(2,3)33-22(31)28(21(30)32-15-18-12-8-5-9-13-18)16-24(25,26)20(29)19(27)14-17-10-6-4-7-11-17/h4-13,19-20,29H,14-16,27H2,1-3H3
InChIKeyOUTPWCYJNPHLDB-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.13
Rot. Bonds8

About benzyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

benzyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 151392650) has the molecular formula C24H30F2N2O5 and a molecular weight of 464.51 g/mol. Its IUPAC name is benzyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Namebenzyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID151392650
Molecular FormulaC24H30F2N2O5
Molecular Weight464.51 g/mol
Exact Mass464.21
IUPAC Namebenzyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CC(F)(F)C(O)C(N)Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H30F2N2O5/c1-23(2,3)33-22(31)28(21(30)32-15-18-12-8-5-9-13-18)16-24(25,26)20(29)19(27)14-17-10-6-4-7-11-17/h4-13,19-20,29H,14-16,27H2,1-3H3
InChIKeyOUTPWCYJNPHLDB-UHFFFAOYSA-N
XLogP4.13
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-acetyl-N-[4-amino-2,2-difluoro-3-hydroxy-5-(4-nitrophenyl)pentyl]carbamate
CID 150385913
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
tert-butyl N-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 59890919
benzyl 3-amino-5,5-difluoro-4-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 57065463
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 68823723
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
tert-butyl N-amino-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 135391413
tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
CID 154179314
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
CID 163815010
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of benzyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 151392650) is benzyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for benzyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for benzyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(CC(F)(F)C(O)C(N)Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is OUTPWCYJNPHLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O5/c1-23(2,3)33-22(31)28(21(30)32-15-18-12-8-5-9-13-18)16-24(25,26)20(29)19(27)14-17-10-6-4-7-11-17/h4-13,19-20,29H,14-16,27H2,1-3H3.
What are the key properties of benzyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
benzyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 464.51 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 151392650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).