6-[1-[(2R)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid

C17H23BN2O8 — CID 156730315

IUPAC6-[1-[(2R)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid
SMILESC[C@@](N)(CN1CC(Oc2ccc([C@@H]3C[C@@H]3B(O)O)c(O)c2C(=O)O)C1)C(=O)O
InChIInChI=1S/C17H23BN2O8/c1-17(19,16(24)25)7-20-5-8(6-20)28-12-3-2-9(10-4-11(10)18(26)27)14(21)13(12)15(22)23/h2-3,8,10-11,21,26-27H,4-7,19H2,1H3,(H,22,23)(H,24,25)/t10-,11-,17+/m0/s1
InChIKeyYGTYBSXEZSUAEB-PSVSLLHZSA-N
MW394.19 g/mol
LogP-0.71
Rot. Bonds8

About 6-[1-[(2R)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid

6-[1-[(2R)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid (PubChem CID 156730315) has the molecular formula C17H23BN2O8 and a molecular weight of 394.19 g/mol. Its IUPAC name is 6-[1-[(2R)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name6-[1-[(2R)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid
PubChem CID156730315
Molecular FormulaC17H23BN2O8
Molecular Weight394.19 g/mol
Exact Mass394.15
IUPAC Name6-[1-[(2R)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid
SMILESC[C@@](N)(CN1CC(Oc2ccc([C@@H]3C[C@@H]3B(O)O)c(O)c2C(=O)O)C1)C(=O)O
InChIInChI=1S/C17H23BN2O8/c1-17(19,16(24)25)7-20-5-8(6-20)28-12-3-2-9(10-4-11(10)18(26)27)14(21)13(12)15(22)23/h2-3,8,10-11,21,26-27H,4-7,19H2,1H3,(H,22,23)(H,24,25)/t10-,11-,17+/m0/s1
InChIKeyYGTYBSXEZSUAEB-PSVSLLHZSA-N
XLogP-0.71
TPSA173.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.19
LogP ≤ 5-0.71
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-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid?
The IUPAC name of 6-[1-[(2R)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid (CID 156730315) is 6-[1-[(2R)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 6-[1-[(2R)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid?
The canonical SMILES for 6-[1-[(2R)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid is C[C@@](N)(CN1CC(Oc2ccc([C@@H]3C[C@@H]3B(O)O)c(O)c2C(=O)O)C1)C(=O)O.
What is the InChIKey of 6-[1-[(2R)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid?
The InChIKey is YGTYBSXEZSUAEB-PSVSLLHZSA-N. The full InChI is InChI=1S/C17H23BN2O8/c1-17(19,16(24)25)7-20-5-8(6-20)28-12-3-2-9(10-4-11(10)18(26)27)14(21)13(12)15(22)23/h2-3,8,10-11,21,26-27H,4-7,19H2,1H3,(H,22,23)(H,24,25)/t10-,11-,17+/m0/s1.
What are the key properties of 6-[1-[(2R)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid?
6-[1-[(2R)-2-amino-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid has a molecular weight of 394.19 g/mol, XLogP of -0.71, 8 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-2-carboxypropyl]azetidin-3-yl]oxy-3-[(1R,2S)-2-boronocyclopropyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 156730315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).