6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid

C17H23BN2O8 — CID 163677364

IUPAC6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid
SMILESCB(O)CCc1ccc(OC2CN(C(=O)C[C@@H](N)C(=O)O)C2)c(C(=O)O)c1O
InChIInChI=1S/C17H23BN2O8/c1-18(27)5-4-9-2-3-12(14(15(9)22)17(25)26)28-10-7-20(8-10)13(21)6-11(19)16(23)24/h2-3,10-11,22,27H,4-8,19H2,1H3,(H,23,24)(H,25,26)/t11-/m1/s1
InChIKeyJHVMYAJDEKREHO-LLVKDONJSA-N
MW394.19 g/mol
LogP-0.36
Rot. Bonds9

About 6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid

6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid (PubChem CID 163677364) has the molecular formula C17H23BN2O8 and a molecular weight of 394.19 g/mol. Its IUPAC name is 6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid.

Molecular Properties

Compound Name6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid
PubChem CID163677364
Molecular FormulaC17H23BN2O8
Molecular Weight394.19 g/mol
Exact Mass394.15
IUPAC Name6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid
SMILESCB(O)CCc1ccc(OC2CN(C(=O)C[C@@H](N)C(=O)O)C2)c(C(=O)O)c1O
InChIInChI=1S/C17H23BN2O8/c1-18(27)5-4-9-2-3-12(14(15(9)22)17(25)26)28-10-7-20(8-10)13(21)6-11(19)16(23)24/h2-3,10-11,22,27H,4-8,19H2,1H3,(H,23,24)(H,25,26)/t11-/m1/s1
InChIKeyJHVMYAJDEKREHO-LLVKDONJSA-N
XLogP-0.36
TPSA170.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.19
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid?
The IUPAC name of 6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid (CID 163677364) is 6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid.
What is the SMILES notation for 6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid?
The canonical SMILES for 6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid is CB(O)CCc1ccc(OC2CN(C(=O)C[C@@H](N)C(=O)O)C2)c(C(=O)O)c1O.
What is the InChIKey of 6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid?
The InChIKey is JHVMYAJDEKREHO-LLVKDONJSA-N. The full InChI is InChI=1S/C17H23BN2O8/c1-18(27)5-4-9-2-3-12(14(15(9)22)17(25)26)28-10-7-20(8-10)13(21)6-11(19)16(23)24/h2-3,10-11,22,27H,4-8,19H2,1H3,(H,23,24)(H,25,26)/t11-/m1/s1.
What are the key properties of 6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid?
6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid has a molecular weight of 394.19 g/mol, XLogP of -0.36, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid is sourced from PubChem (CID 163677364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).