6-borono-3-hydroxy-6-[(2-thiophen-2-ylacetyl)amino]hexanoic acid

C12H18BNO6S — CID 77401370

IUPAC6-borono-3-hydroxy-6-[(2-thiophen-2-ylacetyl)amino]hexanoic acid
SMILESO=C(O)CC(O)CCC(NC(=O)Cc1cccs1)B(O)O
InChIInChI=1S/C12H18BNO6S/c15-8(6-12(17)18)3-4-10(13(19)20)14-11(16)7-9-2-1-5-21-9/h1-2,5,8,10,15,19-20H,3-4,6-7H2,(H,14,16)(H,17,18)
InChIKeyZAKSTIKLMWTSCJ-UHFFFAOYSA-N
MW315.16 g/mol
LogP-0.60
Rot. Bonds9

About 6-borono-3-hydroxy-6-[(2-thiophen-2-ylacetyl)amino]hexanoic acid

6-borono-3-hydroxy-6-[(2-thiophen-2-ylacetyl)amino]hexanoic acid (PubChem CID 77401370) has the molecular formula C12H18BNO6S and a molecular weight of 315.16 g/mol. Its IUPAC name is 6-borono-3-hydroxy-6-[(2-thiophen-2-ylacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-borono-3-hydroxy-6-[(2-thiophen-2-ylacetyl)amino]hexanoic acid
PubChem CID77401370
Molecular FormulaC12H18BNO6S
Molecular Weight315.16 g/mol
Exact Mass315.09
IUPAC Name6-borono-3-hydroxy-6-[(2-thiophen-2-ylacetyl)amino]hexanoic acid
SMILESO=C(O)CC(O)CCC(NC(=O)Cc1cccs1)B(O)O
InChIInChI=1S/C12H18BNO6S/c15-8(6-12(17)18)3-4-10(13(19)20)14-11(16)7-9-2-1-5-21-9/h1-2,5,8,10,15,19-20H,3-4,6-7H2,(H,14,16)(H,17,18)
InChIKeyZAKSTIKLMWTSCJ-UHFFFAOYSA-N
XLogP-0.60
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
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 6-borono-3-hydroxy-6-[(2-thiophen-2-ylacetyl)amino]hexanoic acid?
The IUPAC name of 6-borono-3-hydroxy-6-[(2-thiophen-2-ylacetyl)amino]hexanoic acid (CID 77401370) is 6-borono-3-hydroxy-6-[(2-thiophen-2-ylacetyl)amino]hexanoic acid.
What is the SMILES notation for 6-borono-3-hydroxy-6-[(2-thiophen-2-ylacetyl)amino]hexanoic acid?
The canonical SMILES for 6-borono-3-hydroxy-6-[(2-thiophen-2-ylacetyl)amino]hexanoic acid is O=C(O)CC(O)CCC(NC(=O)Cc1cccs1)B(O)O.
What is the InChIKey of 6-borono-3-hydroxy-6-[(2-thiophen-2-ylacetyl)amino]hexanoic acid?
The InChIKey is ZAKSTIKLMWTSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO6S/c15-8(6-12(17)18)3-4-10(13(19)20)14-11(16)7-9-2-1-5-21-9/h1-2,5,8,10,15,19-20H,3-4,6-7H2,(H,14,16)(H,17,18).
What are the key properties of 6-borono-3-hydroxy-6-[(2-thiophen-2-ylacetyl)amino]hexanoic acid?
6-borono-3-hydroxy-6-[(2-thiophen-2-ylacetyl)amino]hexanoic acid has a molecular weight of 315.16 g/mol, XLogP of -0.60, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-borono-3-hydroxy-6-[(2-thiophen-2-ylacetyl)amino]hexanoic acid is sourced from PubChem (CID 77401370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).