9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]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

C17H22BN2O8- — CID 167343747

IUPAC9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]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
SMILESC[C@@](N)(CO)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)C2CC32)C1
InChIInChI=1S/C17H22BN2O8/c1-17(19,7-21)16(24)20-5-8(6-20)27-12-3-2-9-10-4-11(10)18(25,26)28-14(9)13(12)15(22)23/h2-3,8,10-11,21,25-26H,4-7,19H2,1H3,(H,22,23)/q-1/t10?,11?,17-/m1/s1
InChIKeyQGEZXJTYLKFLGA-NQMJSUOBSA-N
MW393.18 g/mol
LogP-1.14
Rot. Bonds5

About 9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]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

9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]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 (PubChem CID 167343747) has the molecular formula C17H22BN2O8- and a molecular weight of 393.18 g/mol. Its IUPAC name is 9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]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.

Molecular Properties

Compound Name9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]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
PubChem CID167343747
Molecular FormulaC17H22BN2O8-
Molecular Weight393.18 g/mol
Exact Mass393.15
IUPAC Name9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]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
SMILESC[C@@](N)(CO)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)C2CC32)C1
InChIInChI=1S/C17H22BN2O8/c1-17(19,7-21)16(24)20-5-8(6-20)27-12-3-2-9-10-4-11(10)18(25,26)28-14(9)13(12)15(22)23/h2-3,8,10-11,21,25-26H,4-7,19H2,1H3,(H,22,23)/q-1/t10?,11?,17-/m1/s1
InChIKeyQGEZXJTYLKFLGA-NQMJSUOBSA-N
XLogP-1.14
TPSA162.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.18
LogP ≤ 5-1.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]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?
The IUPAC name of 9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]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 167343747) is 9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]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.
What is the SMILES notation for 9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]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?
The canonical SMILES for 9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]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 is C[C@@](N)(CO)C(=O)N1CC(Oc2ccc3c(c2C(=O)O)O[B-](O)(O)C2CC32)C1.
What is the InChIKey of 9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]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?
The InChIKey is QGEZXJTYLKFLGA-NQMJSUOBSA-N. The full InChI is InChI=1S/C17H22BN2O8/c1-17(19,7-21)16(24)20-5-8(6-20)27-12-3-2-9-10-4-11(10)18(25,26)28-14(9)13(12)15(22)23/h2-3,8,10-11,21,25-26H,4-7,19H2,1H3,(H,22,23)/q-1/t10?,11?,17-/m1/s1.
What are the key properties of 9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]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?
9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]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 has a molecular weight of 393.18 g/mol, XLogP of -1.14, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[(2R)-2-amino-3-hydroxy-2-methylpropanoyl]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 is sourced from PubChem (CID 167343747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).