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

C14H19BN2O6S — CID 71284083

IUPAC2-[(3R)-5-acetyl-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid
SMILESCC(=O)N1CC(CC(=O)O)OB(O)[C@@H](NC(=O)Cc2cccs2)C1
InChIInChI=1S/C14H19BN2O6S/c1-9(18)17-7-10(5-14(20)21)23-15(22)12(8-17)16-13(19)6-11-3-2-4-24-11/h2-4,10,12,22H,5-8H2,1H3,(H,16,19)(H,20,21)/t10?,12-/m0/s1
InChIKeyYEUAMVLLYJUTQQ-KFJBMODSSA-N
MW354.19 g/mol
LogP-0.48
Rot. Bonds5

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

2-[(3R)-5-acetyl-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid (PubChem CID 71284083) has the molecular formula C14H19BN2O6S and a molecular weight of 354.19 g/mol. Its IUPAC name is 2-[(3R)-5-acetyl-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-5-acetyl-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid
PubChem CID71284083
Molecular FormulaC14H19BN2O6S
Molecular Weight354.19 g/mol
Exact Mass354.11
IUPAC Name2-[(3R)-5-acetyl-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid
SMILESCC(=O)N1CC(CC(=O)O)OB(O)[C@@H](NC(=O)Cc2cccs2)C1
InChIInChI=1S/C14H19BN2O6S/c1-9(18)17-7-10(5-14(20)21)23-15(22)12(8-17)16-13(19)6-11-3-2-4-24-11/h2-4,10,12,22H,5-8H2,1H3,(H,16,19)(H,20,21)/t10?,12-/m0/s1
InChIKeyYEUAMVLLYJUTQQ-KFJBMODSSA-N
XLogP-0.48
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 5-0.48
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)-5-acetyl-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid?
The IUPAC name of 2-[(3R)-5-acetyl-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid (CID 71284083) is 2-[(3R)-5-acetyl-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-5-acetyl-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid?
The canonical SMILES for 2-[(3R)-5-acetyl-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid is CC(=O)N1CC(CC(=O)O)OB(O)[C@@H](NC(=O)Cc2cccs2)C1.
What is the InChIKey of 2-[(3R)-5-acetyl-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid?
The InChIKey is YEUAMVLLYJUTQQ-KFJBMODSSA-N. The full InChI is InChI=1S/C14H19BN2O6S/c1-9(18)17-7-10(5-14(20)21)23-15(22)12(8-17)16-13(19)6-11-3-2-4-24-11/h2-4,10,12,22H,5-8H2,1H3,(H,16,19)(H,20,21)/t10?,12-/m0/s1.
What are the key properties of 2-[(3R)-5-acetyl-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid?
2-[(3R)-5-acetyl-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid has a molecular weight of 354.19 g/mol, XLogP of -0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-5-acetyl-2-hydroxy-3-[(2-thiophen-2-ylacetyl)amino]-1,5,2-oxazaborepan-7-yl]acetic acid is sourced from PubChem (CID 71284083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).