tert-butyl N-[1-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]-5,5-dimethylhexan-3-yl]carbamate

C17H36N2O4 — CID 136589216

IUPACtert-butyl N-[1-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]-5,5-dimethylhexan-3-yl]carbamate
SMILESCOC[C@H](CO)NCCC(CC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H36N2O4/c1-16(2,3)10-13(19-15(21)23-17(4,5)6)8-9-18-14(11-20)12-22-7/h13-14,18,20H,8-12H2,1-7H3,(H,19,21)/t13?,14-/m0/s1
InChIKeyUPKZXATZWAUUFW-KZUDCZAMSA-N
MW332.49 g/mol
LogP2.30
Rot. Bonds9

About tert-butyl N-[1-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]-5,5-dimethylhexan-3-yl]carbamate

tert-butyl N-[1-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]-5,5-dimethylhexan-3-yl]carbamate (PubChem CID 136589216) has the molecular formula C17H36N2O4 and a molecular weight of 332.49 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]-5,5-dimethylhexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]-5,5-dimethylhexan-3-yl]carbamate
PubChem CID136589216
Molecular FormulaC17H36N2O4
Molecular Weight332.49 g/mol
Exact Mass332.27
IUPAC Nametert-butyl N-[1-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]-5,5-dimethylhexan-3-yl]carbamate
SMILESCOC[C@H](CO)NCCC(CC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H36N2O4/c1-16(2,3)10-13(19-15(21)23-17(4,5)6)8-9-18-14(11-20)12-22-7/h13-14,18,20H,8-12H2,1-7H3,(H,19,21)/t13?,14-/m0/s1
InChIKeyUPKZXATZWAUUFW-KZUDCZAMSA-N
XLogP2.30
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]-5,5-dimethylhexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]-5,5-dimethylhexan-3-yl]carbamate (CID 136589216) is tert-butyl N-[1-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]-5,5-dimethylhexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]-5,5-dimethylhexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]-5,5-dimethylhexan-3-yl]carbamate is COC[C@H](CO)NCCC(CC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]-5,5-dimethylhexan-3-yl]carbamate?
The InChIKey is UPKZXATZWAUUFW-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H36N2O4/c1-16(2,3)10-13(19-15(21)23-17(4,5)6)8-9-18-14(11-20)12-22-7/h13-14,18,20H,8-12H2,1-7H3,(H,19,21)/t13?,14-/m0/s1.
What are the key properties of tert-butyl N-[1-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]-5,5-dimethylhexan-3-yl]carbamate?
tert-butyl N-[1-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]-5,5-dimethylhexan-3-yl]carbamate has a molecular weight of 332.49 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(2S)-1-hydroxy-3-methoxypropan-2-yl]amino]-5,5-dimethylhexan-3-yl]carbamate is sourced from PubChem (CID 136589216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).