2-[(3R,7R)-2-hydroxy-3-[(1-hydroxy-2-thiophen-2-ylethyl)amino]-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid

C13H18BNO5S — CID 149424640

IUPAC2-[(3R,7R)-2-hydroxy-3-[(1-hydroxy-2-thiophen-2-ylethyl)amino]-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid
SMILESO=C(O)C[C@@H]1C=CC[C@H](NC(O)Cc2cccs2)B(O)O1
InChIInChI=1S/C13H18BNO5S/c16-12(8-10-4-2-6-21-10)15-11-5-1-3-9(7-13(17)18)20-14(11)19/h1-4,6,9,11-12,15-16,19H,5,7-8H2,(H,17,18)/t9-,11-,12?/m0/s1
InChIKeyYTVVPBYYMPIBSM-HFLPBZFISA-N
MW311.17 g/mol
LogP0.41
Rot. Bonds6

About 2-[(3R,7R)-2-hydroxy-3-[(1-hydroxy-2-thiophen-2-ylethyl)amino]-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid

2-[(3R,7R)-2-hydroxy-3-[(1-hydroxy-2-thiophen-2-ylethyl)amino]-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid (PubChem CID 149424640) has the molecular formula C13H18BNO5S and a molecular weight of 311.17 g/mol. Its IUPAC name is 2-[(3R,7R)-2-hydroxy-3-[(1-hydroxy-2-thiophen-2-ylethyl)amino]-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,7R)-2-hydroxy-3-[(1-hydroxy-2-thiophen-2-ylethyl)amino]-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid
PubChem CID149424640
Molecular FormulaC13H18BNO5S
Molecular Weight311.17 g/mol
Exact Mass311.10
IUPAC Name2-[(3R,7R)-2-hydroxy-3-[(1-hydroxy-2-thiophen-2-ylethyl)amino]-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid
SMILESO=C(O)C[C@@H]1C=CC[C@H](NC(O)Cc2cccs2)B(O)O1
InChIInChI=1S/C13H18BNO5S/c16-12(8-10-4-2-6-21-10)15-11-5-1-3-9(7-13(17)18)20-14(11)19/h1-4,6,9,11-12,15-16,19H,5,7-8H2,(H,17,18)/t9-,11-,12?/m0/s1
InChIKeyYTVVPBYYMPIBSM-HFLPBZFISA-N
XLogP0.41
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,7R)-2-hydroxy-3-[(1-hydroxy-2-thiophen-2-ylethyl)amino]-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid?
The IUPAC name of 2-[(3R,7R)-2-hydroxy-3-[(1-hydroxy-2-thiophen-2-ylethyl)amino]-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid (CID 149424640) is 2-[(3R,7R)-2-hydroxy-3-[(1-hydroxy-2-thiophen-2-ylethyl)amino]-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid.
What is the SMILES notation for 2-[(3R,7R)-2-hydroxy-3-[(1-hydroxy-2-thiophen-2-ylethyl)amino]-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid?
The canonical SMILES for 2-[(3R,7R)-2-hydroxy-3-[(1-hydroxy-2-thiophen-2-ylethyl)amino]-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid is O=C(O)C[C@@H]1C=CC[C@H](NC(O)Cc2cccs2)B(O)O1.
What is the InChIKey of 2-[(3R,7R)-2-hydroxy-3-[(1-hydroxy-2-thiophen-2-ylethyl)amino]-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid?
The InChIKey is YTVVPBYYMPIBSM-HFLPBZFISA-N. The full InChI is InChI=1S/C13H18BNO5S/c16-12(8-10-4-2-6-21-10)15-11-5-1-3-9(7-13(17)18)20-14(11)19/h1-4,6,9,11-12,15-16,19H,5,7-8H2,(H,17,18)/t9-,11-,12?/m0/s1.
What are the key properties of 2-[(3R,7R)-2-hydroxy-3-[(1-hydroxy-2-thiophen-2-ylethyl)amino]-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid?
2-[(3R,7R)-2-hydroxy-3-[(1-hydroxy-2-thiophen-2-ylethyl)amino]-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid has a molecular weight of 311.17 g/mol, XLogP of 0.41, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,7R)-2-hydroxy-3-[(1-hydroxy-2-thiophen-2-ylethyl)amino]-4,7-dihydro-3H-oxaborepin-7-yl]acetic acid is sourced from PubChem (CID 149424640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).