[(S)-[1-(2-hydroxyethyl)-5-[[(2R)-2-methylbutanoyl]carbamoyl]-4-oxo-2-pyridinyl]-phenylmethyl] acetate

C22H26N2O6 — CID 163105677

IUPAC[(S)-[1-(2-hydroxyethyl)-5-[[(2R)-2-methylbutanoyl]carbamoyl]-4-oxo-2-pyridinyl]-phenylmethyl] acetate
SMILESCC[C@@H](C)C(=O)NC(=O)c1cn(CCO)c([C@@H](OC(C)=O)c2ccccc2)cc1=O
InChIInChI=1S/C22H26N2O6/c1-4-14(2)21(28)23-22(29)17-13-24(10-11-25)18(12-19(17)27)20(30-15(3)26)16-8-6-5-7-9-16/h5-9,12-14,20,25H,4,10-11H2,1-3H3,(H,23,28,29)/t14-,20+/m1/s1
InChIKeyQLDSNWFOEOVFHQ-VLIAUNLRSA-N
MW414.46 g/mol
LogP1.80
Rot. Bonds8

About [(S)-[1-(2-hydroxyethyl)-5-[[(2R)-2-methylbutanoyl]carbamoyl]-4-oxo-2-pyridinyl]-phenylmethyl] acetate

[(S)-[1-(2-hydroxyethyl)-5-[[(2R)-2-methylbutanoyl]carbamoyl]-4-oxo-2-pyridinyl]-phenylmethyl] acetate (PubChem CID 163105677) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is [(S)-[1-(2-hydroxyethyl)-5-[[(2R)-2-methylbutanoyl]carbamoyl]-4-oxo-2-pyridinyl]-phenylmethyl] acetate.

Molecular Properties

Compound Name[(S)-[1-(2-hydroxyethyl)-5-[[(2R)-2-methylbutanoyl]carbamoyl]-4-oxo-2-pyridinyl]-phenylmethyl] acetate
PubChem CID163105677
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name[(S)-[1-(2-hydroxyethyl)-5-[[(2R)-2-methylbutanoyl]carbamoyl]-4-oxo-2-pyridinyl]-phenylmethyl] acetate
SMILESCC[C@@H](C)C(=O)NC(=O)c1cn(CCO)c([C@@H](OC(C)=O)c2ccccc2)cc1=O
InChIInChI=1S/C22H26N2O6/c1-4-14(2)21(28)23-22(29)17-13-24(10-11-25)18(12-19(17)27)20(30-15(3)26)16-8-6-5-7-9-16/h5-9,12-14,20,25H,4,10-11H2,1-3H3,(H,23,28,29)/t14-,20+/m1/s1
InChIKeyQLDSNWFOEOVFHQ-VLIAUNLRSA-N
XLogP1.80
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(S)-[1-(2-hydroxyethyl)-5-[[(2R)-2-methylbutanoyl]carbamoyl]-4-oxo-2-pyridinyl]-phenylmethyl] acetate?
The IUPAC name of [(S)-[1-(2-hydroxyethyl)-5-[[(2R)-2-methylbutanoyl]carbamoyl]-4-oxo-2-pyridinyl]-phenylmethyl] acetate (CID 163105677) is [(S)-[1-(2-hydroxyethyl)-5-[[(2R)-2-methylbutanoyl]carbamoyl]-4-oxo-2-pyridinyl]-phenylmethyl] acetate.
What is the SMILES notation for [(S)-[1-(2-hydroxyethyl)-5-[[(2R)-2-methylbutanoyl]carbamoyl]-4-oxo-2-pyridinyl]-phenylmethyl] acetate?
The canonical SMILES for [(S)-[1-(2-hydroxyethyl)-5-[[(2R)-2-methylbutanoyl]carbamoyl]-4-oxo-2-pyridinyl]-phenylmethyl] acetate is CC[C@@H](C)C(=O)NC(=O)c1cn(CCO)c([C@@H](OC(C)=O)c2ccccc2)cc1=O.
What is the InChIKey of [(S)-[1-(2-hydroxyethyl)-5-[[(2R)-2-methylbutanoyl]carbamoyl]-4-oxo-2-pyridinyl]-phenylmethyl] acetate?
The InChIKey is QLDSNWFOEOVFHQ-VLIAUNLRSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-4-14(2)21(28)23-22(29)17-13-24(10-11-25)18(12-19(17)27)20(30-15(3)26)16-8-6-5-7-9-16/h5-9,12-14,20,25H,4,10-11H2,1-3H3,(H,23,28,29)/t14-,20+/m1/s1.
What are the key properties of [(S)-[1-(2-hydroxyethyl)-5-[[(2R)-2-methylbutanoyl]carbamoyl]-4-oxo-2-pyridinyl]-phenylmethyl] acetate?
[(S)-[1-(2-hydroxyethyl)-5-[[(2R)-2-methylbutanoyl]carbamoyl]-4-oxo-2-pyridinyl]-phenylmethyl] acetate has a molecular weight of 414.46 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[1-(2-hydroxyethyl)-5-[[(2R)-2-methylbutanoyl]carbamoyl]-4-oxo-2-pyridinyl]-phenylmethyl] acetate is sourced from PubChem (CID 163105677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).