N-[3-[4-[2-(3-azidopropylsulfonyloxy)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid

C19H31BN4O7S — CID 123899575

IUPACN-[3-[4-[2-(3-azidopropylsulfonyloxy)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid
SMILESCB(O)NC(Cc1ccc(OCCOS(=O)(=O)CCCN=[N+]=[N-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31BN4O7S/c1-19(2,3)31-18(25)17(23-20(4)26)14-15-6-8-16(9-7-15)29-11-12-30-32(27,28)13-5-10-22-24-21/h6-9,17,23,26H,5,10-14H2,1-4H3
InChIKeyAIXPHHSZNXKCGR-UHFFFAOYSA-N
MW470.36 g/mol
LogP2.06
Rot. Bonds14

About N-[3-[4-[2-(3-azidopropylsulfonyloxy)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid

N-[3-[4-[2-(3-azidopropylsulfonyloxy)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid (PubChem CID 123899575) has the molecular formula C19H31BN4O7S and a molecular weight of 470.36 g/mol. Its IUPAC name is N-[3-[4-[2-(3-azidopropylsulfonyloxy)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[3-[4-[2-(3-azidopropylsulfonyloxy)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid
PubChem CID123899575
Molecular FormulaC19H31BN4O7S
Molecular Weight470.36 g/mol
Exact Mass470.20
IUPAC NameN-[3-[4-[2-(3-azidopropylsulfonyloxy)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid
SMILESCB(O)NC(Cc1ccc(OCCOS(=O)(=O)CCCN=[N+]=[N-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31BN4O7S/c1-19(2,3)31-18(25)17(23-20(4)26)14-15-6-8-16(9-7-15)29-11-12-30-32(27,28)13-5-10-22-24-21/h6-9,17,23,26H,5,10-14H2,1-4H3
InChIKeyAIXPHHSZNXKCGR-UHFFFAOYSA-N
XLogP2.06
TPSA159.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(2-hydroxyethoxy)phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid
CID 123750096
tert-butyl 2-[4-(3-azidopropoxy)phenyl]sulfonyloxyacetate
CID 155294567
methyl (2R)-4-(3-azidopropylsulfonyloxy)-3,3-dimethyl-2-phenylmethoxybutanoate
CID 86629022
tert-butyl (2R)-3-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-2-(tritylamino)propanoate
CID 124597074
ditert-butyl (4S)-2-[[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 89120215
3-naphthalen-2-yloxypropyl 3-azidopropane-1-sulfonate
CID 58260780
tert-butyl N-[[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]methyl]carbamate
CID 121478558
methyl (2S)-2-[(2-azidoacetyl)amino]-3-[4-(2-fluoroethoxy)phenyl]propanoate
CID 59552700
benzyl (2S)-3-[4-(5-azidopentoxy)phenyl]-2-(butylsulfonylamino)propanoate;butane-1-sulfonyl chloride
CID 159254418
[1-[[2-amino-3-(4-phenylmethoxyphenyl)propanoyl]oxymethoxy]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]azanium;[1-[[2-azaniumyl-3-[4-(azidomethoxy)phenyl]propanoyl]oxymethoxy]-3-[4-(azidomethoxy)phenyl]-1-oxopropan-2-yl]azanium;[1-[[2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]oxymethoxy]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]azanium;[3-[4-(3-azidopropoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 3-[4-(3-azidopropoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158342870
cesium 4-[4-[(2S)-3-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenoxy]butane-1-sulfonate
CID 23664366
tert-butyl 3-phenyl-2-(sulfamoylamino)propanoate
CID 115756313

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-(3-azidopropylsulfonyloxy)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid?
The IUPAC name of N-[3-[4-[2-(3-azidopropylsulfonyloxy)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid (CID 123899575) is N-[3-[4-[2-(3-azidopropylsulfonyloxy)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid.
What is the SMILES notation for N-[3-[4-[2-(3-azidopropylsulfonyloxy)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid?
The canonical SMILES for N-[3-[4-[2-(3-azidopropylsulfonyloxy)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid is CB(O)NC(Cc1ccc(OCCOS(=O)(=O)CCCN=[N+]=[N-])cc1)C(=O)OC(C)(C)C.
What is the InChIKey of N-[3-[4-[2-(3-azidopropylsulfonyloxy)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid?
The InChIKey is AIXPHHSZNXKCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BN4O7S/c1-19(2,3)31-18(25)17(23-20(4)26)14-15-6-8-16(9-7-15)29-11-12-30-32(27,28)13-5-10-22-24-21/h6-9,17,23,26H,5,10-14H2,1-4H3.
What are the key properties of N-[3-[4-[2-(3-azidopropylsulfonyloxy)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid?
N-[3-[4-[2-(3-azidopropylsulfonyloxy)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid has a molecular weight of 470.36 g/mol, XLogP of 2.06, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-(3-azidopropylsulfonyloxy)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylboronamidic acid is sourced from PubChem (CID 123899575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).