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

C12H16BNO5S — CID 56649692

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IUPAC2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1
InChIInChI=1S/C12H16BNO5S/c15-11(7-9-2-1-5-20-9)14-10-4-3-8(6-12(16)17)19-13(10)18/h1-2,5,8,10,18H,3-4,6-7H2,(H,14,15)(H,16,17)/t8-,10-/m0/s1
InChIKeyIOOWNWLVCOUUEX-WPRPVWTQSA-N
MW297.14 g/mol
LogP0.45
Rot. Bonds5

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

2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid (PubChem CID 56649692) has the molecular formula C12H16BNO5S and a molecular weight of 297.14 g/mol. Its IUPAC name is 2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid
PubChem CID56649692
Molecular FormulaC12H16BNO5S
Molecular Weight297.14 g/mol
Exact Mass297.08
IUPAC Name2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1
InChIInChI=1S/C12H16BNO5S/c15-11(7-9-2-1-5-20-9)14-10-4-3-8(6-12(16)17)19-13(10)18/h1-2,5,8,10,18H,3-4,6-7H2,(H,14,15)(H,16,17)/t8-,10-/m0/s1
InChIKeyIOOWNWLVCOUUEX-WPRPVWTQSA-N
XLogP0.45
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.14
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R,7S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid
CID 66747220
2-[(3R)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid
CID 66747004
2-[(3R)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborepan-7-yl]acetic acid
CID 66747110
2-[(3R,7R)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid
CID 66747253
2-[(3R)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-dioxaborepan-7-yl]acetic acid
CID 71284050
2-[(3R)-5-acetyl-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid
CID 71284083
2-[(3R)-2-hydroxy-5-methoxycarbonyl-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid
CID 71284085
N-[(2R,6S)-8-oxo-9,10-dioxa-1-borabicyclo[4.3.1]dec-4-en-2-yl]-2-thiophen-2-ylacetamide
CID 168276976
2-[(3R,6S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohex-6-yl]acetic acid
CID 91666466
2-[(3R)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohept-6-en-7-yl]acetic acid
CID 163410297
2-[(3R,7S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohept-5-en-7-yl]acetic acid
CID 165416321
2-[(2S,5R,6R)-6-hydroxy-5-[(2-thiophen-2-ylacetyl)amino]-7-oxa-1-oxonia-6-boranuidabicyclo[4.1.0]heptan-2-yl]acetic acid
CID 177693335

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid?
The IUPAC name of 2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid (CID 56649692) is 2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid.
What is the SMILES notation for 2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid?
The canonical SMILES for 2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid is O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1.
What is the InChIKey of 2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid?
The InChIKey is IOOWNWLVCOUUEX-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H16BNO5S/c15-11(7-9-2-1-5-20-9)14-10-4-3-8(6-12(16)17)19-13(10)18/h1-2,5,8,10,18H,3-4,6-7H2,(H,14,15)(H,16,17)/t8-,10-/m0/s1.
What are the key properties of 2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid?
2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid has a molecular weight of 297.14 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]oxaborinan-6-yl]acetic acid is sourced from PubChem (CID 56649692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).