2-[(3R,6S)-2-hydroxy-3-[(2-pyridin-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid

C26H34B2N4O10 — CID 158738551

IUPAC2-[(3R,6S)-2-hydroxy-3-[(2-pyridin-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)B(O)O1.O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)B(O)O1
InChIInChI=1S/2C13H17BN2O5/c2*17-12(7-9-3-1-2-6-15-9)16-11-5-4-10(8-13(18)19)21-14(11)20/h2*1-3,6,10-11,20H,4-5,7-8H2,(H,16,17)(H,18,19)/t2*10-,11-/m00/s1
InChIKeyILZJJHHHCPYWFH-SGUUPRDWSA-N
MW584.20 g/mol
LogP-0.44
Rot. Bonds10

About 2-[(3R,6S)-2-hydroxy-3-[(2-pyridin-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid

2-[(3R,6S)-2-hydroxy-3-[(2-pyridin-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid (PubChem CID 158738551) has the molecular formula C26H34B2N4O10 and a molecular weight of 584.20 g/mol. Its IUPAC name is 2-[(3R,6S)-2-hydroxy-3-[(2-pyridin-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,6S)-2-hydroxy-3-[(2-pyridin-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid
PubChem CID158738551
Molecular FormulaC26H34B2N4O10
Molecular Weight584.20 g/mol
Exact Mass584.25
IUPAC Name2-[(3R,6S)-2-hydroxy-3-[(2-pyridin-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)B(O)O1.O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)B(O)O1
InChIInChI=1S/2C13H17BN2O5/c2*17-12(7-9-3-1-2-6-15-9)16-11-5-4-10(8-13(18)19)21-14(11)20/h2*1-3,6,10-11,20H,4-5,7-8H2,(H,16,17)(H,18,19)/t2*10-,11-/m00/s1
InChIKeyILZJJHHHCPYWFH-SGUUPRDWSA-N
XLogP-0.44
TPSA217.50 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.20
LogP ≤ 5-0.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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 2-[(3R,6S)-2-hydroxy-3-[(2-pyridin-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid?
The IUPAC name of 2-[(3R,6S)-2-hydroxy-3-[(2-pyridin-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid (CID 158738551) is 2-[(3R,6S)-2-hydroxy-3-[(2-pyridin-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid.
What is the SMILES notation for 2-[(3R,6S)-2-hydroxy-3-[(2-pyridin-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid?
The canonical SMILES for 2-[(3R,6S)-2-hydroxy-3-[(2-pyridin-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid is O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)B(O)O1.O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)B(O)O1.
What is the InChIKey of 2-[(3R,6S)-2-hydroxy-3-[(2-pyridin-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid?
The InChIKey is ILZJJHHHCPYWFH-SGUUPRDWSA-N. The full InChI is InChI=1S/2C13H17BN2O5/c2*17-12(7-9-3-1-2-6-15-9)16-11-5-4-10(8-13(18)19)21-14(11)20/h2*1-3,6,10-11,20H,4-5,7-8H2,(H,16,17)(H,18,19)/t2*10-,11-/m00/s1.
What are the key properties of 2-[(3R,6S)-2-hydroxy-3-[(2-pyridin-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid?
2-[(3R,6S)-2-hydroxy-3-[(2-pyridin-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid has a molecular weight of 584.20 g/mol, XLogP of -0.44, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-2-hydroxy-3-[(2-pyridin-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid is sourced from PubChem (CID 158738551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).