[(1R)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-2-phenylethyl]boronic acid

C12H18BNO3S — CID 138455168

IUPAC[(1R)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-2-phenylethyl]boronic acid
SMILESC[C@H](CS)C(=O)N[C@@H](Cc1ccccc1)B(O)O
InChIInChI=1S/C12H18BNO3S/c1-9(8-18)12(15)14-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11,16-18H,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1
InChIKeyFYDJFEUAPCQUQY-KOLCDFICSA-N
MW267.16 g/mol
LogP0.29
Rot. Bonds6

About [(1R)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-2-phenylethyl]boronic acid

[(1R)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-2-phenylethyl]boronic acid (PubChem CID 138455168) has the molecular formula C12H18BNO3S and a molecular weight of 267.16 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-2-phenylethyl]boronic acid
PubChem CID138455168
Molecular FormulaC12H18BNO3S
Molecular Weight267.16 g/mol
Exact Mass267.11
IUPAC Name[(1R)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-2-phenylethyl]boronic acid
SMILESC[C@H](CS)C(=O)N[C@@H](Cc1ccccc1)B(O)O
InChIInChI=1S/C12H18BNO3S/c1-9(8-18)12(15)14-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11,16-18H,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1
InChIKeyFYDJFEUAPCQUQY-KOLCDFICSA-N
XLogP0.29
TPSA69.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-2-phenylethyl]boronic acid (CID 138455168) is [(1R)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-2-phenylethyl]boronic acid is C[C@H](CS)C(=O)N[C@@H](Cc1ccccc1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-2-phenylethyl]boronic acid?
The InChIKey is FYDJFEUAPCQUQY-KOLCDFICSA-N. The full InChI is InChI=1S/C12H18BNO3S/c1-9(8-18)12(15)14-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11,16-18H,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1.
What are the key properties of [(1R)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-2-phenylethyl]boronic acid?
[(1R)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-2-phenylethyl]boronic acid has a molecular weight of 267.16 g/mol, XLogP of 0.29, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 138455168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).