[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium chloride

C20H30ClNO6 — CID 159689189

IUPAC[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium chloride
SMILESCOC(=O)[C@@H]([NH3+])Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.[Cl-]
InChIInChI=1S/C20H29NO6.ClH/c1-19(2,3)17(23)26-14-9-8-12(10-13(21)16(22)25-7)11-15(14)27-18(24)20(4,5)6;/h8-9,11,13H,10,21H2,1-7H3;1H/t13-;/m0./s1
InChIKeyZBMFALRFMOZUGC-ZOWNYOTGSA-N
MW415.91 g/mol
LogP-1.08
Rot. Bonds5

About [(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium chloride

[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium chloride (PubChem CID 159689189) has the molecular formula C20H30ClNO6 and a molecular weight of 415.91 g/mol. Its IUPAC name is [(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium chloride
PubChem CID159689189
Molecular FormulaC20H30ClNO6
Molecular Weight415.91 g/mol
Exact Mass415.18
IUPAC Name[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium chloride
SMILESCOC(=O)[C@@H]([NH3+])Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.[Cl-]
InChIInChI=1S/C20H29NO6.ClH/c1-19(2,3)17(23)26-14-9-8-12(10-13(21)16(22)25-7)11-15(14)27-18(24)20(4,5)6;/h8-9,11,13H,10,21H2,1-7H3;1H/t13-;/m0./s1
InChIKeyZBMFALRFMOZUGC-ZOWNYOTGSA-N
XLogP-1.08
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 131634142
[4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 70552556
2-[[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2,3-dimethylbutanoate
CID 66944122
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 91346251
[(2S)-3-[3-(dimethylcarbamoyloxy)-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]azanium
CID 59415691
2-[[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpentanoate
CID 66944642
[(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 10569268
[4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 142704760
[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11138497
[4-[(2S)-2-amino-3-oxo-3-[(2S)-3-propan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 66944567
[2-(2,2-dimethylpropanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentoxycarbonyloxypropylamino)propyl]phenyl] 2,2-dimethylpropanoate
CID 66949690
[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 91188202

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium chloride?
The IUPAC name of [(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium chloride (CID 159689189) is [(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium chloride?
The canonical SMILES for [(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium chloride is COC(=O)[C@@H]([NH3+])Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.[Cl-].
What is the InChIKey of [(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium chloride?
The InChIKey is ZBMFALRFMOZUGC-ZOWNYOTGSA-N. The full InChI is InChI=1S/C20H29NO6.ClH/c1-19(2,3)17(23)26-14-9-8-12(10-13(21)16(22)25-7)11-15(14)27-18(24)20(4,5)6;/h8-9,11,13H,10,21H2,1-7H3;1H/t13-;/m0./s1.
What are the key properties of [(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium chloride?
[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium chloride has a molecular weight of 415.91 g/mol, XLogP of -1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium chloride is sourced from PubChem (CID 159689189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).