2-[(3R)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-dioxaborepan-7-yl]acetic acid

C12H16BNO6S — CID 71284050

IUPAC2-[(3R)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-dioxaborepan-7-yl]acetic acid
SMILESO=C(O)CC1COC[C@H](NC(=O)Cc2cccs2)B(O)O1
InChIInChI=1S/C12H16BNO6S/c15-11(5-9-2-1-3-21-9)14-10-7-19-6-8(4-12(16)17)20-13(10)18/h1-3,8,10,18H,4-7H2,(H,14,15)(H,16,17)/t8?,10-/m0/s1
InChIKeyHTRNKEKGRLWABE-HTLJXXAVSA-N
MW313.14 g/mol
LogP-0.31
Rot. Bonds5

About 2-[(3R)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-dioxaborepan-7-yl]acetic acid

2-[(3R)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-dioxaborepan-7-yl]acetic acid (PubChem CID 71284050) has the molecular formula C12H16BNO6S and a molecular weight of 313.14 g/mol. Its IUPAC name is 2-[(3R)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-dioxaborepan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-dioxaborepan-7-yl]acetic acid
PubChem CID71284050
Molecular FormulaC12H16BNO6S
Molecular Weight313.14 g/mol
Exact Mass313.08
IUPAC Name2-[(3R)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-dioxaborepan-7-yl]acetic acid
SMILESO=C(O)CC1COC[C@H](NC(=O)Cc2cccs2)B(O)O1
InChIInChI=1S/C12H16BNO6S/c15-11(5-9-2-1-3-21-9)14-10-7-19-6-8(4-12(16)17)20-13(10)18/h1-3,8,10,18H,4-7H2,(H,14,15)(H,16,17)/t8?,10-/m0/s1
InChIKeyHTRNKEKGRLWABE-HTLJXXAVSA-N
XLogP-0.31
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
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)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-dioxaborepan-7-yl]acetic acid?
The IUPAC name of 2-[(3R)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-dioxaborepan-7-yl]acetic acid (CID 71284050) is 2-[(3R)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-dioxaborepan-7-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-dioxaborepan-7-yl]acetic acid?
The canonical SMILES for 2-[(3R)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-dioxaborepan-7-yl]acetic acid is O=C(O)CC1COC[C@H](NC(=O)Cc2cccs2)B(O)O1.
What is the InChIKey of 2-[(3R)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-dioxaborepan-7-yl]acetic acid?
The InChIKey is HTRNKEKGRLWABE-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H16BNO6S/c15-11(5-9-2-1-3-21-9)14-10-7-19-6-8(4-12(16)17)20-13(10)18/h1-3,8,10,18H,4-7H2,(H,14,15)(H,16,17)/t8?,10-/m0/s1.
What are the key properties of 2-[(3R)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-dioxaborepan-7-yl]acetic acid?
2-[(3R)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-dioxaborepan-7-yl]acetic acid has a molecular weight of 313.14 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-dioxaborepan-7-yl]acetic acid is sourced from PubChem (CID 71284050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).