2-[(3R,7S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohept-5-en-7-yl]acetic acid

C13H17BNO6S- — CID 165416321

IUPAC2-[(3R,7S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohept-5-en-7-yl]acetic acid
SMILESO=C(O)C[C@H]1C=CC[C@H](NC(=O)Cc2cccs2)[B-](O)(O)O1
InChIInChI=1S/C13H17BNO6S/c16-12(8-10-4-2-6-22-10)15-11-5-1-3-9(7-13(17)18)21-14(11,19)20/h1-4,6,9,11,19-20H,5,7-8H2,(H,15,16)(H,17,18)/q-1/t9-,11+/m1/s1
InChIKeyKRAKZMPPCHPMMI-KOLCDFICSA-N
MW326.16 g/mol
LogP0.06
Rot. Bonds5

About 2-[(3R,7S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohept-5-en-7-yl]acetic acid

2-[(3R,7S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohept-5-en-7-yl]acetic acid (PubChem CID 165416321) has the molecular formula C13H17BNO6S- and a molecular weight of 326.16 g/mol. Its IUPAC name is 2-[(3R,7S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohept-5-en-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,7S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohept-5-en-7-yl]acetic acid
PubChem CID165416321
Molecular FormulaC13H17BNO6S-
Molecular Weight326.16 g/mol
Exact Mass326.09
IUPAC Name2-[(3R,7S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohept-5-en-7-yl]acetic acid
SMILESO=C(O)C[C@H]1C=CC[C@H](NC(=O)Cc2cccs2)[B-](O)(O)O1
InChIInChI=1S/C13H17BNO6S/c16-12(8-10-4-2-6-22-10)15-11-5-1-3-9(7-13(17)18)21-14(11,19)20/h1-4,6,9,11,19-20H,5,7-8H2,(H,15,16)(H,17,18)/q-1/t9-,11+/m1/s1
InChIKeyKRAKZMPPCHPMMI-KOLCDFICSA-N
XLogP0.06
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,7S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohept-5-en-7-yl]acetic acid?
The IUPAC name of 2-[(3R,7S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohept-5-en-7-yl]acetic acid (CID 165416321) is 2-[(3R,7S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohept-5-en-7-yl]acetic acid.
What is the SMILES notation for 2-[(3R,7S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohept-5-en-7-yl]acetic acid?
The canonical SMILES for 2-[(3R,7S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohept-5-en-7-yl]acetic acid is O=C(O)C[C@H]1C=CC[C@H](NC(=O)Cc2cccs2)[B-](O)(O)O1.
What is the InChIKey of 2-[(3R,7S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohept-5-en-7-yl]acetic acid?
The InChIKey is KRAKZMPPCHPMMI-KOLCDFICSA-N. The full InChI is InChI=1S/C13H17BNO6S/c16-12(8-10-4-2-6-22-10)15-11-5-1-3-9(7-13(17)18)21-14(11,19)20/h1-4,6,9,11,19-20H,5,7-8H2,(H,15,16)(H,17,18)/q-1/t9-,11+/m1/s1.
What are the key properties of 2-[(3R,7S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohept-5-en-7-yl]acetic acid?
2-[(3R,7S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohept-5-en-7-yl]acetic acid has a molecular weight of 326.16 g/mol, XLogP of 0.06, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,7S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohept-5-en-7-yl]acetic acid is sourced from PubChem (CID 165416321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).