2-[[(3R)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-6-yl]sulfanyl]acetic acid

C11H14BNO3S — CID 59515218

IUPAC2-[[(3R)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-6-yl]sulfanyl]acetic acid
SMILESCB1O[C@@H](CN)c2ccc(SCC(=O)O)cc21
InChIInChI=1S/C11H14BNO3S/c1-12-9-4-7(17-6-11(14)15)2-3-8(9)10(5-13)16-12/h2-4,10H,5-6,13H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyXICSXBFXHQBXQM-JTQLQIEISA-N
MW251.12 g/mol
LogP0.72
Rot. Bonds4

About 2-[[(3R)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-6-yl]sulfanyl]acetic acid

2-[[(3R)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-6-yl]sulfanyl]acetic acid (PubChem CID 59515218) has the molecular formula C11H14BNO3S and a molecular weight of 251.12 g/mol. Its IUPAC name is 2-[[(3R)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-6-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[(3R)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-6-yl]sulfanyl]acetic acid
PubChem CID59515218
Molecular FormulaC11H14BNO3S
Molecular Weight251.12 g/mol
Exact Mass251.08
IUPAC Name2-[[(3R)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-6-yl]sulfanyl]acetic acid
SMILESCB1O[C@@H](CN)c2ccc(SCC(=O)O)cc21
InChIInChI=1S/C11H14BNO3S/c1-12-9-4-7(17-6-11(14)15)2-3-8(9)10(5-13)16-12/h2-4,10H,5-6,13H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyXICSXBFXHQBXQM-JTQLQIEISA-N
XLogP0.72
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-6-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[(3R)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-6-yl]sulfanyl]acetic acid (CID 59515218) is 2-[[(3R)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-6-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[(3R)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-6-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[(3R)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-6-yl]sulfanyl]acetic acid is CB1O[C@@H](CN)c2ccc(SCC(=O)O)cc21.
What is the InChIKey of 2-[[(3R)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-6-yl]sulfanyl]acetic acid?
The InChIKey is XICSXBFXHQBXQM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14BNO3S/c1-12-9-4-7(17-6-11(14)15)2-3-8(9)10(5-13)16-12/h2-4,10H,5-6,13H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of 2-[[(3R)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-6-yl]sulfanyl]acetic acid?
2-[[(3R)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-6-yl]sulfanyl]acetic acid has a molecular weight of 251.12 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-(aminomethyl)-1-methyl-3H-2,1-benzoxaborol-6-yl]sulfanyl]acetic acid is sourced from PubChem (CID 59515218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).