tert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium

C16H27N2O4+ — CID 86308572

IUPACtert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium
SMILESCNC(=O)COc1ccccc1OC[C@@H](O)C[NH2+]C(C)(C)C
InChIInChI=1S/C16H26N2O4/c1-16(2,3)18-9-12(19)10-21-13-7-5-6-8-14(13)22-11-15(20)17-4/h5-8,12,18-19H,9-11H2,1-4H3,(H,17,20)/p+1/t12-/m0/s1
InChIKeyUWCBNAVPISMFJZ-LBPRGKRZSA-O
MW311.40 g/mol
LogP-0.09
Rot. Bonds8

About tert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium

tert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium (PubChem CID 86308572) has the molecular formula C16H27N2O4+ and a molecular weight of 311.40 g/mol. Its IUPAC name is tert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium.

Molecular Properties

Compound Nametert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium
PubChem CID86308572
Molecular FormulaC16H27N2O4+
Molecular Weight311.40 g/mol
Exact Mass311.20
IUPAC Nametert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium
SMILESCNC(=O)COc1ccccc1OC[C@@H](O)C[NH2+]C(C)(C)C
InChIInChI=1S/C16H26N2O4/c1-16(2,3)18-9-12(19)10-21-13-7-5-6-8-14(13)22-11-15(20)17-4/h5-8,12,18-19H,9-11H2,1-4H3,(H,17,20)/p+1/t12-/m0/s1
InChIKeyUWCBNAVPISMFJZ-LBPRGKRZSA-O
XLogP-0.09
TPSA84.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium with MolForge

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Related Compounds

2-[2-(2-hydroxypropoxy)phenoxy]-N-methylacetamide;propan-2-amine
CID 159900953
tert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium
CID 25271750
[(2R)-3-[2-[(2S)-butan-2-yl]phenoxy]-2-hydroxypropyl]-tert-butylazanium
CID 7025134
2-[2-[2-hydroxy-3-(propan-2-ylamino)butoxy]phenoxy]-N-methylacetamide;hydrochloride
CID 45259676
tert-butyl-[2-hydroxy-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropyl]azanium
CID 24849130
2-(2-bromophenoxy)-N-methylacetamide
CID 8024487
[5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399217
2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-N-methylacetamide
CID 60901229
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]acetamide
CID 10424650
tert-butyl-[(2R)-2-hydroxy-3-[[3-[2-oxo-2-(2-propan-2-ylidenehydrazinyl)ethyl]-1H-indol-4-yl]oxy]propyl]azanium
CID 7125287
tert-butyl-[(2R)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]azanium
CID 7085884
[3-[[3-(2-amino-2-oxoethyl)-1H-indol-4-yl]oxy]-2-hydroxypropyl]-tert-butylazanium chloride
CID 44661820

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium?
The IUPAC name of tert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium (CID 86308572) is tert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium.
What is the SMILES notation for tert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium?
The canonical SMILES for tert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium is CNC(=O)COc1ccccc1OC[C@@H](O)C[NH2+]C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium?
The InChIKey is UWCBNAVPISMFJZ-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H26N2O4/c1-16(2,3)18-9-12(19)10-21-13-7-5-6-8-14(13)22-11-15(20)17-4/h5-8,12,18-19H,9-11H2,1-4H3,(H,17,20)/p+1/t12-/m0/s1.
What are the key properties of tert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium?
tert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium has a molecular weight of 311.40 g/mol, XLogP of -0.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]azanium is sourced from PubChem (CID 86308572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).