tert-butyl N-benzyl-N-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate

C27H38N2O5 — CID 10648052

IUPACtert-butyl N-benzyl-N-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)CC(O)CN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H38N2O5/c1-26(2,3)33-24(31)28(17-21-13-9-7-10-14-21)19-23(30)20-29(25(32)34-27(4,5)6)18-22-15-11-8-12-16-22/h7-16,23,30H,17-20H2,1-6H3
InChIKeyQVOOPJTYWJWCKO-UHFFFAOYSA-N
MW470.61 g/mol
LogP5.22
Rot. Bonds8

About tert-butyl N-benzyl-N-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate

tert-butyl N-benzyl-N-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate (PubChem CID 10648052) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate
PubChem CID10648052
Molecular FormulaC27H38N2O5
Molecular Weight470.61 g/mol
Exact Mass470.28
IUPAC Nametert-butyl N-benzyl-N-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)CC(O)CN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H38N2O5/c1-26(2,3)33-24(31)28(17-21-13-9-7-10-14-21)19-23(30)20-29(25(32)34-27(4,5)6)18-22-15-11-8-12-16-22/h7-16,23,30H,17-20H2,1-6H3
InChIKeyQVOOPJTYWJWCKO-UHFFFAOYSA-N
XLogP5.22
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

isobutyl N-benzyl-N-[3-[benzyl(isobutoxycarbonyl)amino]-2-hydroxy-propyl]carbamate
CID 469842
Tert-butyl N-benzyl-N-(2-hydroxyethyl)carbamate
CID 10753247
Ethyl 2-(benzyl((tert-butoxy)carbonyl)amino)acetate
CID 10565655
tert-butyl N-[4-[3-(dibenzylamino)propylamino]butyl]carbamate
CID 145983561
octyl N-benzyl-N-[3-[benzyl(octoxycarbonyl)amino]-2-hydroxy-propyl]carbamate
CID 469841
1,3-Bis[benzyl(methyl)amino]propan-2-ol
CID 224691
1-[Benzyl(ethyl)amino]-3-[benzyl(methyl)amino]propan-2-ol
CID 44427658
(5R)-3-[[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one
CID 44591812
tert-butyl N-[benzyl-[3-[benzyl(tert-butoxycarbonylcarbamoyl)amino]-2-hydroxy-propyl]carbamoyl]carbamate
CID 455835
ethyl N-benzyl-N-[3-[benzyl(ethoxycarbonyl)amino]-2-hydroxy-propyl]carbamate
CID 469840
tetrahydrofuran-3-yl N-benzyl-N-[3-[benzyl(tetrahydrofuran-3-yloxycarbonyl)amino]-2-hydroxy-propyl]carbamate
CID 469844
tetrahydrofuran-2-ylmethyl N-benzyl-N-[3-[benzyl(tetrahydrofuran-2-ylmethoxycarbonyl)amino]-2-hydroxy-propyl]carbamate
CID 469845

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate (CID 10648052) is tert-butyl N-benzyl-N-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)CC(O)CN(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate?
The InChIKey is QVOOPJTYWJWCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O5/c1-26(2,3)33-24(31)28(17-21-13-9-7-10-14-21)19-23(30)20-29(25(32)34-27(4,5)6)18-22-15-11-8-12-16-22/h7-16,23,30H,17-20H2,1-6H3.
What are the key properties of tert-butyl N-benzyl-N-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate?
tert-butyl N-benzyl-N-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate has a molecular weight of 470.61 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 10648052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).