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

C16H21BN2O9 — CID 151005809

IUPAC6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
SMILESN[C@H](CC(=O)O)C(=O)N1CC(Oc2ccc(CCB(O)O)c(O)c2C(=O)O)C1
InChIInChI=1S/C16H21BN2O9/c18-10(5-12(20)21)15(23)19-6-9(7-19)28-11-2-1-8(3-4-17(26)27)14(22)13(11)16(24)25/h1-2,9-10,22,26-27H,3-7,18H2,(H,20,21)(H,24,25)/t10-/m1/s1
InChIKeyLVBFYRGQMWOEKH-SNVBAGLBSA-N
MW396.16 g/mol
LogP-1.50
Rot. Bonds9

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

6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid (PubChem CID 151005809) has the molecular formula C16H21BN2O9 and a molecular weight of 396.16 g/mol. Its IUPAC name is 6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
PubChem CID151005809
Molecular FormulaC16H21BN2O9
Molecular Weight396.16 g/mol
Exact Mass396.13
IUPAC Name6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
SMILESN[C@H](CC(=O)O)C(=O)N1CC(Oc2ccc(CCB(O)O)c(O)c2C(=O)O)C1
InChIInChI=1S/C16H21BN2O9/c18-10(5-12(20)21)15(23)19-6-9(7-19)28-11-2-1-8(3-4-17(26)27)14(22)13(11)16(24)25/h1-2,9-10,22,26-27H,3-7,18H2,(H,20,21)(H,24,25)/t10-/m1/s1
InChIKeyLVBFYRGQMWOEKH-SNVBAGLBSA-N
XLogP-1.50
TPSA190.85 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.16
LogP ≤ 5-1.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid?
The IUPAC name of 6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid (CID 151005809) is 6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid.
What is the SMILES notation for 6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid?
The canonical SMILES for 6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid is N[C@H](CC(=O)O)C(=O)N1CC(Oc2ccc(CCB(O)O)c(O)c2C(=O)O)C1.
What is the InChIKey of 6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid?
The InChIKey is LVBFYRGQMWOEKH-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H21BN2O9/c18-10(5-12(20)21)15(23)19-6-9(7-19)28-11-2-1-8(3-4-17(26)27)14(22)13(11)16(24)25/h1-2,9-10,22,26-27H,3-7,18H2,(H,20,21)(H,24,25)/t10-/m1/s1.
What are the key properties of 6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid?
6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid has a molecular weight of 396.16 g/mol, XLogP of -1.50, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid is sourced from PubChem (CID 151005809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).