(2R)-2-hydroxy-N-methyl-4-methylsulfanyl-N-(pyridin-3-ylmethyl)butanamide

C12H18N2O2S — CID 99970741

IUPAC(2R)-2-hydroxy-N-methyl-4-methylsulfanyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCSCC[C@@H](O)C(=O)N(C)Cc1cccnc1
InChIInChI=1S/C12H18N2O2S/c1-14(9-10-4-3-6-13-8-10)12(16)11(15)5-7-17-2/h3-4,6,8,11,15H,5,7,9H2,1-2H3/t11-/m1/s1
InChIKeyNXUHFBYDFSDCAV-LLVKDONJSA-N
MW254.35 g/mol
LogP1.15
Rot. Bonds6

About (2R)-2-hydroxy-N-methyl-4-methylsulfanyl-N-(pyridin-3-ylmethyl)butanamide

(2R)-2-hydroxy-N-methyl-4-methylsulfanyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 99970741) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is (2R)-2-hydroxy-N-methyl-4-methylsulfanyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name(2R)-2-hydroxy-N-methyl-4-methylsulfanyl-N-(pyridin-3-ylmethyl)butanamide
PubChem CID99970741
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name(2R)-2-hydroxy-N-methyl-4-methylsulfanyl-N-(pyridin-3-ylmethyl)butanamide
SMILESCSCC[C@@H](O)C(=O)N(C)Cc1cccnc1
InChIInChI=1S/C12H18N2O2S/c1-14(9-10-4-3-6-13-8-10)12(16)11(15)5-7-17-2/h3-4,6,8,11,15H,5,7,9H2,1-2H3/t11-/m1/s1
InChIKeyNXUHFBYDFSDCAV-LLVKDONJSA-N
XLogP1.15
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-hydroxy-N-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 115180694
2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid
CID 115186030
3-chloro-N,2-dimethyl-N-(pyridin-3-ylmethyl)propanamide
CID 62729041
2-amino-N-methyl-N-(pyridin-3-ylmethyl)butanediamide
CID 54928060
2-N-methyl-4-methylsulfanyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine
CID 60811396
2-amino-N-methyl-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 43563682
(2S,3S)-2-amino-N,3-dimethyl-N-(pyridin-3-ylmethyl)pentanamide
CID 61155588
(2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 95882797
3-amino-N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)propanamide;dihydrochloride
CID 119958250
methyl 3-methyl-2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoate
CID 115188075
2-chloro-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 19420340
(2S)-2-amino-3-(4-hydroxyphenyl)-N-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 61155412

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-N-methyl-4-methylsulfanyl-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of (2R)-2-hydroxy-N-methyl-4-methylsulfanyl-N-(pyridin-3-ylmethyl)butanamide (CID 99970741) is (2R)-2-hydroxy-N-methyl-4-methylsulfanyl-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for (2R)-2-hydroxy-N-methyl-4-methylsulfanyl-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for (2R)-2-hydroxy-N-methyl-4-methylsulfanyl-N-(pyridin-3-ylmethyl)butanamide is CSCC[C@@H](O)C(=O)N(C)Cc1cccnc1.
What is the InChIKey of (2R)-2-hydroxy-N-methyl-4-methylsulfanyl-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is NXUHFBYDFSDCAV-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-14(9-10-4-3-6-13-8-10)12(16)11(15)5-7-17-2/h3-4,6,8,11,15H,5,7,9H2,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-2-hydroxy-N-methyl-4-methylsulfanyl-N-(pyridin-3-ylmethyl)butanamide?
(2R)-2-hydroxy-N-methyl-4-methylsulfanyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 254.35 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-N-methyl-4-methylsulfanyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 99970741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).