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'}

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

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Related Compounds

2-[(3R)-2-hydroxy-3-[(2-pyridin-3-ylacetyl)amino]oxaborinan-6-yl]acetic acid
CID 163983798
2-[(3R,6S)-2-hydroxy-3-[[2-(1-oxidopyridin-1-ium-2-yl)acetyl]amino]oxaborinan-6-yl]acetic acid
CID 56838852
2-[(3R,6S)-3-[[2-(3,5-difluorophenyl)acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid
CID 56838209
2-[(3R,6S)-3-[[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetic acid
CID 153431349
CID 131857449
CID 131857449
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-2-ylacetamide
CID 61233111
N-phenyl-2-pyridin-2-ylacetamide chloride
CID 21234777
2-[2-oxo-3-(pyridin-2-ylmethyl)-1,3-oxazinan-6-yl]acetic acid
CID 117011050
N-[4-(2,2-dimethylpropyl)cyclohexyl]-2-pyridin-2-ylacetamide
CID 164971686
2-[(3R,6S)-3-[[2-[[2-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]acetyl]amino]-3-pyridinyl]sulfanyl]-2-hydroxyoxaborinan-6-yl]acetate
CID 153431348
N-[2-(ethylamino)ethyl]-2-pyridin-2-ylacetamide
CID 62659164
3-[cyclopropyl-(2-pyridin-2-ylacetyl)amino]propanoic acid
CID 54926408

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).