tert-butyl (2S)-5-hydroxy-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxypentaneperoxoate

C19H36N2O8 — CID 146349637

IUPACtert-butyl (2S)-5-hydroxy-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxypentaneperoxoate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)C(=O)O[C@@H](CCCO)C(=O)OOC(C)(C)C
InChIInChI=1S/C19H36N2O8/c1-18(2,3)27-17(25)21(8)12-11-20(7)16(24)26-14(10-9-13-22)15(23)28-29-19(4,5)6/h14,22H,9-13H2,1-8H3/t14-/m0/s1
InChIKeyFSZHAGIYPNCPOU-AWEZNQCLSA-N
MW420.50 g/mol
LogP2.34
Rot. Bonds9

About tert-butyl (2S)-5-hydroxy-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxypentaneperoxoate

tert-butyl (2S)-5-hydroxy-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxypentaneperoxoate (PubChem CID 146349637) has the molecular formula C19H36N2O8 and a molecular weight of 420.50 g/mol. Its IUPAC name is tert-butyl (2S)-5-hydroxy-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxypentaneperoxoate.

Molecular Properties

Compound Nametert-butyl (2S)-5-hydroxy-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxypentaneperoxoate
PubChem CID146349637
Molecular FormulaC19H36N2O8
Molecular Weight420.50 g/mol
Exact Mass420.25
IUPAC Nametert-butyl (2S)-5-hydroxy-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxypentaneperoxoate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)C(=O)O[C@@H](CCCO)C(=O)OOC(C)(C)C
InChIInChI=1S/C19H36N2O8/c1-18(2,3)27-17(25)21(8)12-11-20(7)16(24)26-14(10-9-13-22)15(23)28-29-19(4,5)6/h14,22H,9-13H2,1-8H3/t14-/m0/s1
InChIKeyFSZHAGIYPNCPOU-AWEZNQCLSA-N
XLogP2.34
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-amino-4,4-dimethylpentyl)-N-methylcarbamate
CID 155943485
tert-butyl N-methyl-N-(3-methylbutyl)carbamate;propane
CID 163221568
tert-butyl N-methyl-N-(3-propylhexyl)carbamate
CID 139566665
tert-butyl N-(4-hydroxypentyl)-N-methylcarbamate
CID 23122203
(2S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 87572620
tert-butyl N-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate
CID 123482327
tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
tert-butyl N-(3-hydroxy-5-methylhexyl)-N-methylcarbamate
CID 91303071
tert-butyl N-methyl-N-[3-(propan-2-ylamino)propyl]carbamate
CID 86663469
tert-butyl N-hydroxy-N-(3-hydroxypropyl)carbamate
CID 86028321
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylazanium
CID 7006641
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxypentanoic acid
CID 137499743

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-hydroxy-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxypentaneperoxoate?
The IUPAC name of tert-butyl (2S)-5-hydroxy-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxypentaneperoxoate (CID 146349637) is tert-butyl (2S)-5-hydroxy-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxypentaneperoxoate.
What is the SMILES notation for tert-butyl (2S)-5-hydroxy-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxypentaneperoxoate?
The canonical SMILES for tert-butyl (2S)-5-hydroxy-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxypentaneperoxoate is CN(CCN(C)C(=O)OC(C)(C)C)C(=O)O[C@@H](CCCO)C(=O)OOC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-5-hydroxy-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxypentaneperoxoate?
The InChIKey is FSZHAGIYPNCPOU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H36N2O8/c1-18(2,3)27-17(25)21(8)12-11-20(7)16(24)26-14(10-9-13-22)15(23)28-29-19(4,5)6/h14,22H,9-13H2,1-8H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-5-hydroxy-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxypentaneperoxoate?
tert-butyl (2S)-5-hydroxy-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxypentaneperoxoate has a molecular weight of 420.50 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-hydroxy-2-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxypentaneperoxoate is sourced from PubChem (CID 146349637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).