6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid

C18H25BN2O8 — CID 159210416

IUPAC6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
SMILESCCC(=O)C[C@@H](N)C(=O)N1CC(Oc2ccc(CCB(O)O)c(O)c2C(=O)O)C1
InChIInChI=1S/C18H25BN2O8/c1-2-11(22)7-13(20)17(24)21-8-12(9-21)29-14-4-3-10(5-6-19(27)28)16(23)15(14)18(25)26/h3-4,12-13,23,27-28H,2,5-9,20H2,1H3,(H,25,26)/t13-/m1/s1
InChIKeyKQKPYQKCHWCJBW-CYBMUJFWSA-N
MW408.22 g/mol
LogP-0.61
Rot. Bonds10

About 6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid

6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid (PubChem CID 159210416) has the molecular formula C18H25BN2O8 and a molecular weight of 408.22 g/mol. Its IUPAC name is 6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
PubChem CID159210416
Molecular FormulaC18H25BN2O8
Molecular Weight408.22 g/mol
Exact Mass408.17
IUPAC Name6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
SMILESCCC(=O)C[C@@H](N)C(=O)N1CC(Oc2ccc(CCB(O)O)c(O)c2C(=O)O)C1
InChIInChI=1S/C18H25BN2O8/c1-2-11(22)7-13(20)17(24)21-8-12(9-21)29-14-4-3-10(5-6-19(27)28)16(23)15(14)18(25)26/h3-4,12-13,23,27-28H,2,5-9,20H2,1H3,(H,25,26)/t13-/m1/s1
InChIKeyKQKPYQKCHWCJBW-CYBMUJFWSA-N
XLogP-0.61
TPSA170.62 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.22
LogP ≤ 5-0.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 151005809
3-(2-boronoethyl)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid
CID 142513905
6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid
CID 163677364
6-[1-[(2S)-2-amino-2-(deuteriomethyl)-3-hydroxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 153354837
3-(2-boronoethyl)-2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid
CID 152568012
6-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 150980184
3-(2-boronoethyl)-2-hydroxy-6-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxybenzoic acid
CID 142514003
3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridine-3-carbonyl)azetidin-3-yl]oxybenzoic acid
CID 147166354
3-(2-boronoethyl)-2-hydroxy-6-[1-[N-hydroxy-C-(thiophen-2-ylmethyl)carbonimidoyl]azetidin-3-yl]oxybenzoic acid
CID 142514014
3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridazine-3-carboximidoyl)azetidin-3-yl]oxybenzoic acid
CID 142513970
CID 163817491
CID 163817491
CID 163817492
CID 163817492

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid?
The IUPAC name of 6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid (CID 159210416) is 6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid.
What is the SMILES notation for 6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid?
The canonical SMILES for 6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid is CCC(=O)C[C@@H](N)C(=O)N1CC(Oc2ccc(CCB(O)O)c(O)c2C(=O)O)C1.
What is the InChIKey of 6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid?
The InChIKey is KQKPYQKCHWCJBW-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25BN2O8/c1-2-11(22)7-13(20)17(24)21-8-12(9-21)29-14-4-3-10(5-6-19(27)28)16(23)15(14)18(25)26/h3-4,12-13,23,27-28H,2,5-9,20H2,1H3,(H,25,26)/t13-/m1/s1.
What are the key properties of 6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid?
6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid has a molecular weight of 408.22 g/mol, XLogP of -0.61, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid is sourced from PubChem (CID 159210416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).