[6-(hydroxymethyl)-2-pyridinyl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

C23H24N2O5S — CID 102506822

IUPAC[6-(hydroxymethyl)-2-pyridinyl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2cccc(CO)n2)cc1
InChIInChI=1S/C23H24N2O5S/c1-17-10-12-21(13-11-17)31(28,29)25-22(14-18-6-3-2-4-7-18)23(27)30-16-20-9-5-8-19(15-26)24-20/h2-13,22,25-26H,14-16H2,1H3/t22-/m0/s1
InChIKeyYKZSPVFIQYNYAC-QFIPXVFZSA-N
MW440.52 g/mol
LogP2.52
Rot. Bonds9

About [6-(hydroxymethyl)-2-pyridinyl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

[6-(hydroxymethyl)-2-pyridinyl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 102506822) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is [6-(hydroxymethyl)-2-pyridinyl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[6-(hydroxymethyl)-2-pyridinyl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID102506822
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name[6-(hydroxymethyl)-2-pyridinyl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2cccc(CO)n2)cc1
InChIInChI=1S/C23H24N2O5S/c1-17-10-12-21(13-11-17)31(28,29)25-22(14-18-6-3-2-4-7-18)23(27)30-16-20-9-5-8-19(15-26)24-20/h2-13,22,25-26H,14-16H2,1H3/t22-/m0/s1
InChIKeyYKZSPVFIQYNYAC-QFIPXVFZSA-N
XLogP2.52
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-2-pyridinyl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of [6-(hydroxymethyl)-2-pyridinyl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (CID 102506822) is [6-(hydroxymethyl)-2-pyridinyl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for [6-(hydroxymethyl)-2-pyridinyl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for [6-(hydroxymethyl)-2-pyridinyl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2cccc(CO)n2)cc1.
What is the InChIKey of [6-(hydroxymethyl)-2-pyridinyl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is YKZSPVFIQYNYAC-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-17-10-12-21(13-11-17)31(28,29)25-22(14-18-6-3-2-4-7-18)23(27)30-16-20-9-5-8-19(15-26)24-20/h2-13,22,25-26H,14-16H2,1H3/t22-/m0/s1.
What are the key properties of [6-(hydroxymethyl)-2-pyridinyl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
[6-(hydroxymethyl)-2-pyridinyl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 440.52 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-2-pyridinyl]methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 102506822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).