6-[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]azetidin-3-yl]oxy-3-[(1R,4R)-4-boronocyclobut-2-en-1-yl]-2-hydroxybenzoic acid

C18H25BN2O8 — CID 174039331

IUPAC6-[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]azetidin-3-yl]oxy-3-[(1R,4R)-4-boronocyclobut-2-en-1-yl]-2-hydroxybenzoic acid
SMILESNC(CO)(CO)CN1CC(Oc2ccc([C@H]3C=C[C@H]3B(O)O)c(O)c2C(=O)O)C1
InChIInChI=1S/C18H25BN2O8/c20-18(8-22,9-23)7-21-5-10(6-21)29-14-4-2-12(16(24)15(14)17(25)26)11-1-3-13(11)19(27)28/h1-4,10-11,13,22-24,27-28H,5-9,20H2,(H,25,26)/t11-,13-/m1/s1
InChIKeyIBRXMAKLYIRBAO-DGCLKSJQSA-N
MW408.22 g/mol
LogP-1.67
Rot. Bonds9

About 6-[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]azetidin-3-yl]oxy-3-[(1R,4R)-4-boronocyclobut-2-en-1-yl]-2-hydroxybenzoic acid

6-[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]azetidin-3-yl]oxy-3-[(1R,4R)-4-boronocyclobut-2-en-1-yl]-2-hydroxybenzoic acid (PubChem CID 174039331) has the molecular formula C18H25BN2O8 and a molecular weight of 408.22 g/mol. Its IUPAC name is 6-[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]azetidin-3-yl]oxy-3-[(1R,4R)-4-boronocyclobut-2-en-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name6-[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]azetidin-3-yl]oxy-3-[(1R,4R)-4-boronocyclobut-2-en-1-yl]-2-hydroxybenzoic acid
PubChem CID174039331
Molecular FormulaC18H25BN2O8
Molecular Weight408.22 g/mol
Exact Mass408.17
IUPAC Name6-[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]azetidin-3-yl]oxy-3-[(1R,4R)-4-boronocyclobut-2-en-1-yl]-2-hydroxybenzoic acid
SMILESNC(CO)(CO)CN1CC(Oc2ccc([C@H]3C=C[C@H]3B(O)O)c(O)c2C(=O)O)C1
InChIInChI=1S/C18H25BN2O8/c20-18(8-22,9-23)7-21-5-10(6-21)29-14-4-2-12(16(24)15(14)17(25)26)11-1-3-13(11)19(27)28/h1-4,10-11,13,22-24,27-28H,5-9,20H2,(H,25,26)/t11-,13-/m1/s1
InChIKeyIBRXMAKLYIRBAO-DGCLKSJQSA-N
XLogP-1.67
TPSA176.94 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.22
LogP ≤ 5-1.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]azetidin-3-yl]oxy-3-[(1R,4R)-4-boronocyclobut-2-en-1-yl]-2-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[1-[(2R)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid
CID 156730315
6-[1-[(2S)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid
CID 156730344
6-[1-(2-amino-2-oxoethyl)azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid
CID 156730191
6-[1-[2-amino-3-[(2-amino-2-oxoethyl)amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-(2-boronocyclopropyl)-2-hydroxybenzoic acid
CID 156730258
6-[1-[(2R)-2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxybenzoic acid
CID 156730393
6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(1S,2S,3R)-2-borono-3-methylcyclopropyl]-2-hydroxybenzoic acid
CID 174039483
6-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 153354837
6-[1-[2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]azetidin-3-yl]oxy-3-[(2S)-2-boronopropyl]-2-hydroxybenzoic acid
CID 175293561
CID 163960412
CID 163960412
2-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid
CID 155601076
(4R)-9-[1-(2-amino-2-carboxypropyl)azetidin-3-yl]oxy-5,5-dihydroxy-6-oxa-5-boranuidatricyclo[5.4.0.02,4]undeca-1(7),8,10-triene-8-carboxylic acid
CID 174039554
3-[(1S,2R)-2-boronocyclopropyl]-2-hydroxy-6-[1-[2-[(2R)-4-methylmorpholin-2-yl]acetyl]azetidin-3-yl]oxybenzoic acid
CID 156730249

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]azetidin-3-yl]oxy-3-[(1R,4R)-4-boronocyclobut-2-en-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 6-[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]azetidin-3-yl]oxy-3-[(1R,4R)-4-boronocyclobut-2-en-1-yl]-2-hydroxybenzoic acid (CID 174039331) is 6-[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]azetidin-3-yl]oxy-3-[(1R,4R)-4-boronocyclobut-2-en-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 6-[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]azetidin-3-yl]oxy-3-[(1R,4R)-4-boronocyclobut-2-en-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 6-[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]azetidin-3-yl]oxy-3-[(1R,4R)-4-boronocyclobut-2-en-1-yl]-2-hydroxybenzoic acid is NC(CO)(CO)CN1CC(Oc2ccc([C@H]3C=C[C@H]3B(O)O)c(O)c2C(=O)O)C1.
What is the InChIKey of 6-[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]azetidin-3-yl]oxy-3-[(1R,4R)-4-boronocyclobut-2-en-1-yl]-2-hydroxybenzoic acid?
The InChIKey is IBRXMAKLYIRBAO-DGCLKSJQSA-N. The full InChI is InChI=1S/C18H25BN2O8/c20-18(8-22,9-23)7-21-5-10(6-21)29-14-4-2-12(16(24)15(14)17(25)26)11-1-3-13(11)19(27)28/h1-4,10-11,13,22-24,27-28H,5-9,20H2,(H,25,26)/t11-,13-/m1/s1.
What are the key properties of 6-[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]azetidin-3-yl]oxy-3-[(1R,4R)-4-boronocyclobut-2-en-1-yl]-2-hydroxybenzoic acid?
6-[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]azetidin-3-yl]oxy-3-[(1R,4R)-4-boronocyclobut-2-en-1-yl]-2-hydroxybenzoic acid has a molecular weight of 408.22 g/mol, XLogP of -1.67, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]azetidin-3-yl]oxy-3-[(1R,4R)-4-boronocyclobut-2-en-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 174039331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).