methanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium

C20H34N2O7S — CID 86641208

IUPACmethanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)OCc1ccccc1)C[N+](C)(C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C19H30N2O4.CH4O3S/c1-19(2,3)25-18(23)20-16(13-21(4,5)6)12-17(22)24-14-15-10-8-7-9-11-15;1-5(2,3)4/h7-11,16H,12-14H2,1-6H3;1H3,(H,2,3,4)/t16-;/m1./s1
InChIKeyBZHDWCJGDIHNBQ-PKLMIRHRSA-N
MW446.57 g/mol
LogP1.88
Rot. Bonds7

About methanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium

methanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium (PubChem CID 86641208) has the molecular formula C20H34N2O7S and a molecular weight of 446.57 g/mol. Its IUPAC name is methanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium.

Molecular Properties

Compound Namemethanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium
PubChem CID86641208
Molecular FormulaC20H34N2O7S
Molecular Weight446.57 g/mol
Exact Mass446.21
IUPAC Namemethanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)OCc1ccccc1)C[N+](C)(C)C.CS(=O)(=O)[O-]
InChIInChI=1S/C19H30N2O4.CH4O3S/c1-19(2,3)25-18(23)20-16(13-21(4,5)6)12-17(22)24-14-15-10-8-7-9-11-15;1-5(2,3)4/h7-11,16H,12-14H2,1-6H3;1H3,(H,2,3,4)/t16-;/m1./s1
InChIKeyBZHDWCJGDIHNBQ-PKLMIRHRSA-N
XLogP1.88
TPSA121.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-3-carboxy-2-(phenylmethoxycarbonylamino)propyl]-trimethylazanium
CID 13393135
benzyl (3S)-4-(2-hydroxypropylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66969578
benzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
CID 175404112
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid
CID 140843249
benzyl 4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 10088509
benzyl (3S)-4-(3-methyl-2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 68515882
benzyl (3S)-4-[(2S,3S,6S)-2,6-dihydroxy-3-methylpiperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 141390250
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 4712524
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
benzyl (3R,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)heptanoate
CID 71546640

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium?
The IUPAC name of methanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium (CID 86641208) is methanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium.
What is the SMILES notation for methanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium?
The canonical SMILES for methanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium is CC(C)(C)OC(=O)N[C@H](CC(=O)OCc1ccccc1)C[N+](C)(C)C.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium?
The InChIKey is BZHDWCJGDIHNBQ-PKLMIRHRSA-N. The full InChI is InChI=1S/C19H30N2O4.CH4O3S/c1-19(2,3)25-18(23)20-16(13-21(4,5)6)12-17(22)24-14-15-10-8-7-9-11-15;1-5(2,3)4/h7-11,16H,12-14H2,1-6H3;1H3,(H,2,3,4)/t16-;/m1./s1.
What are the key properties of methanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium?
methanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium has a molecular weight of 446.57 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;trimethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]azanium is sourced from PubChem (CID 86641208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).