(2S)-N-[(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)methyl]-2-(methanesulfonamido)-3-methylbutanamide

C13H21N3O5S — CID 166233026

IUPAC(2S)-N-[(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)methyl]-2-(methanesulfonamido)-3-methylbutanamide
SMILESCC(C)[C@H](NS(C)(=O)=O)C(=O)NCc1cc(=O)c(O)cn1C
InChIInChI=1S/C13H21N3O5S/c1-8(2)12(15-22(4,20)21)13(19)14-6-9-5-10(17)11(18)7-16(9)3/h5,7-8,12,15,18H,6H2,1-4H3,(H,14,19)/t12-/m0/s1
InChIKeyUXOSFLFDKZYIIJ-LBPRGKRZSA-N
MW331.39 g/mol
LogP-0.72
Rot. Bonds6

About (2S)-N-[(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)methyl]-2-(methanesulfonamido)-3-methylbutanamide

(2S)-N-[(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)methyl]-2-(methanesulfonamido)-3-methylbutanamide (PubChem CID 166233026) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is (2S)-N-[(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)methyl]-2-(methanesulfonamido)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)methyl]-2-(methanesulfonamido)-3-methylbutanamide
PubChem CID166233026
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Name(2S)-N-[(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)methyl]-2-(methanesulfonamido)-3-methylbutanamide
SMILESCC(C)[C@H](NS(C)(=O)=O)C(=O)NCc1cc(=O)c(O)cn1C
InChIInChI=1S/C13H21N3O5S/c1-8(2)12(15-22(4,20)21)13(19)14-6-9-5-10(17)11(18)7-16(9)3/h5,7-8,12,15,18H,6H2,1-4H3,(H,14,19)/t12-/m0/s1
InChIKeyUXOSFLFDKZYIIJ-LBPRGKRZSA-N
XLogP-0.72
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)methyl]-2-(methanesulfonamido)-3-methylbutanamide?
The IUPAC name of (2S)-N-[(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)methyl]-2-(methanesulfonamido)-3-methylbutanamide (CID 166233026) is (2S)-N-[(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)methyl]-2-(methanesulfonamido)-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)methyl]-2-(methanesulfonamido)-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)methyl]-2-(methanesulfonamido)-3-methylbutanamide is CC(C)[C@H](NS(C)(=O)=O)C(=O)NCc1cc(=O)c(O)cn1C.
What is the InChIKey of (2S)-N-[(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)methyl]-2-(methanesulfonamido)-3-methylbutanamide?
The InChIKey is UXOSFLFDKZYIIJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21N3O5S/c1-8(2)12(15-22(4,20)21)13(19)14-6-9-5-10(17)11(18)7-16(9)3/h5,7-8,12,15,18H,6H2,1-4H3,(H,14,19)/t12-/m0/s1.
What are the key properties of (2S)-N-[(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)methyl]-2-(methanesulfonamido)-3-methylbutanamide?
(2S)-N-[(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)methyl]-2-(methanesulfonamido)-3-methylbutanamide has a molecular weight of 331.39 g/mol, XLogP of -0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-hydroxy-1-methyl-4-oxo-2-pyridinyl)methyl]-2-(methanesulfonamido)-3-methylbutanamide is sourced from PubChem (CID 166233026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).