2-[(3R,6S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohex-6-yl]acetic acid

C12H17BNO6S- — CID 91666466

IUPAC2-[(3R,6S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohex-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)[B-](O)(O)O1
InChIInChI=1S/C12H17BNO6S/c15-11(7-9-2-1-5-21-9)14-10-4-3-8(6-12(16)17)20-13(10,18)19/h1-2,5,8,10,18-19H,3-4,6-7H2,(H,14,15)(H,16,17)/q-1/t8-,10-/m0/s1
InChIKeyZHOJKQMRDCUTLH-WPRPVWTQSA-N
MW314.15 g/mol
LogP-0.11
Rot. Bonds5

About 2-[(3R,6S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohex-6-yl]acetic acid

2-[(3R,6S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohex-6-yl]acetic acid (PubChem CID 91666466) has the molecular formula C12H17BNO6S- and a molecular weight of 314.15 g/mol. Its IUPAC name is 2-[(3R,6S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohex-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,6S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohex-6-yl]acetic acid
PubChem CID91666466
Molecular FormulaC12H17BNO6S-
Molecular Weight314.15 g/mol
Exact Mass314.09
IUPAC Name2-[(3R,6S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohex-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)[B-](O)(O)O1
InChIInChI=1S/C12H17BNO6S/c15-11(7-9-2-1-5-21-9)14-10-4-3-8(6-12(16)17)20-13(10,18)19/h1-2,5,8,10,18-19H,3-4,6-7H2,(H,14,15)(H,16,17)/q-1/t8-,10-/m0/s1
InChIKeyZHOJKQMRDCUTLH-WPRPVWTQSA-N
XLogP-0.11
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohex-6-yl]acetic acid?
The IUPAC name of 2-[(3R,6S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohex-6-yl]acetic acid (CID 91666466) is 2-[(3R,6S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohex-6-yl]acetic acid.
What is the SMILES notation for 2-[(3R,6S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohex-6-yl]acetic acid?
The canonical SMILES for 2-[(3R,6S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohex-6-yl]acetic acid is O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)[B-](O)(O)O1.
What is the InChIKey of 2-[(3R,6S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohex-6-yl]acetic acid?
The InChIKey is ZHOJKQMRDCUTLH-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H17BNO6S/c15-11(7-9-2-1-5-21-9)14-10-4-3-8(6-12(16)17)20-13(10,18)19/h1-2,5,8,10,18-19H,3-4,6-7H2,(H,14,15)(H,16,17)/q-1/t8-,10-/m0/s1.
What are the key properties of 2-[(3R,6S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohex-6-yl]acetic acid?
2-[(3R,6S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohex-6-yl]acetic acid has a molecular weight of 314.15 g/mol, XLogP of -0.11, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6S)-2,2-dihydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1-oxa-2-boranuidacyclohex-6-yl]acetic acid is sourced from PubChem (CID 91666466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).