tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-N-(oxiran-2-ylmethyl)carbamate

C22H42N2O7 — CID 167424524

IUPACtert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-N-(oxiran-2-ylmethyl)carbamate
SMILESCC(C)(C)OCCN(CC(O)CN(CC1CO1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H42N2O7/c1-20(2,3)29-11-10-23(18(26)30-21(4,5)6)12-16(25)13-24(14-17-15-28-17)19(27)31-22(7,8)9/h16-17,25H,10-15H2,1-9H3
InChIKeyPNIOVPZDFZOTAK-UHFFFAOYSA-N
MW446.59 g/mol
LogP3.04
Rot. Bonds9

About tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-N-(oxiran-2-ylmethyl)carbamate

tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-N-(oxiran-2-ylmethyl)carbamate (PubChem CID 167424524) has the molecular formula C22H42N2O7 and a molecular weight of 446.59 g/mol. Its IUPAC name is tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-N-(oxiran-2-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-N-(oxiran-2-ylmethyl)carbamate
PubChem CID167424524
Molecular FormulaC22H42N2O7
Molecular Weight446.59 g/mol
Exact Mass446.30
IUPAC Nametert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-N-(oxiran-2-ylmethyl)carbamate
SMILESCC(C)(C)OCCN(CC(O)CN(CC1CO1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H42N2O7/c1-20(2,3)29-11-10-23(18(26)30-21(4,5)6)12-16(25)13-24(14-17-15-28-17)19(27)31-22(7,8)9/h16-17,25H,10-15H2,1-9H3
InChIKeyPNIOVPZDFZOTAK-UHFFFAOYSA-N
XLogP3.04
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-N-(oxiran-2-ylmethyl)carbamate with MolForge

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Related Compounds

tert-butyl N-methyl-N-[2-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]ethyl]carbamate
CID 118190485
tert-butyl N-(2-hydroxybutyl)-N-(2-hydroxyethyl)carbamate
CID 140978282
tert-butyl N,N-bis(2-hydroxypentyl)carbamate
CID 165352440
tert-butyl N-(2-hydroxypropyl)-N-[2-(oxetan-3-ylamino)ethyl]carbamate
CID 107257085
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
tert-butyl N-(2-hydroxypropyl)-N-[2-(oxolan-2-ylmethylamino)ethyl]carbamate
CID 107257139
tert-butyl N-(2-aminoethyl)-N-[(2S)-2-hydroxypropyl]carbamate
CID 97184684
tert-butyl N-[(2S)-2-aminopropyl]-N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]carbamate
CID 58080821
tert-butyl 4-[methyl-[[(2R)-oxiran-2-yl]methyl]amino]butanoate
CID 157120920
tert-butyl N-(2-aminopropyl)-N-(4-hydroxypentyl)carbamate
CID 87126598
tert-butyl N-(2-aminopropyl)-N-[(4S)-4-hydroxypentyl]carbamate
CID 87126597
tert-butyl N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)carbamate
CID 65142781

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-N-(oxiran-2-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-N-(oxiran-2-ylmethyl)carbamate (CID 167424524) is tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-N-(oxiran-2-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-N-(oxiran-2-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-N-(oxiran-2-ylmethyl)carbamate is CC(C)(C)OCCN(CC(O)CN(CC1CO1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-N-(oxiran-2-ylmethyl)carbamate?
The InChIKey is PNIOVPZDFZOTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O7/c1-20(2,3)29-11-10-23(18(26)30-21(4,5)6)12-16(25)13-24(14-17-15-28-17)19(27)31-22(7,8)9/h16-17,25H,10-15H2,1-9H3.
What are the key properties of tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-N-(oxiran-2-ylmethyl)carbamate?
tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-N-(oxiran-2-ylmethyl)carbamate has a molecular weight of 446.59 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]propyl]-N-(oxiran-2-ylmethyl)carbamate is sourced from PubChem (CID 167424524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).