3-(2-chlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide

C14H20ClNO3S — CID 103798898

IUPAC3-(2-chlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
SMILESCSC(CO)C(C)NC(=O)CCOc1ccccc1Cl
InChIInChI=1S/C14H20ClNO3S/c1-10(13(9-17)20-2)16-14(18)7-8-19-12-6-4-3-5-11(12)15/h3-6,10,13,17H,7-9H2,1-2H3,(H,16,18)
InChIKeyWQAOCPJSUPOVGN-UHFFFAOYSA-N
MW317.84 g/mol
LogP2.34
Rot. Bonds8

About 3-(2-chlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide

3-(2-chlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide (PubChem CID 103798898) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is 3-(2-chlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide.

Molecular Properties

Compound Name3-(2-chlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
PubChem CID103798898
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC Name3-(2-chlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
SMILESCSC(CO)C(C)NC(=O)CCOc1ccccc1Cl
InChIInChI=1S/C14H20ClNO3S/c1-10(13(9-17)20-2)16-14(18)7-8-19-12-6-4-3-5-11(12)15/h3-6,10,13,17H,7-9H2,1-2H3,(H,16,18)
InChIKeyWQAOCPJSUPOVGN-UHFFFAOYSA-N
XLogP2.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(2-methylphenoxy)butanamide
CID 103798851
3-(3,4-dichlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103867190
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-phenoxybutanamide
CID 103801268
methyl 2-[3-(2-chlorophenoxy)propanoylamino]propanoate
CID 60753235
2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 43353996
2-(2-chloro-4-fluorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103801304
2-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103798809
3-(3,5-dimethylphenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103798968
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(2-propan-2-ylphenoxy)acetamide
CID 103801148
2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid
CID 43469356
3-(2-chlorophenoxy)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)propanamide
CID 103940851
(2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107822558

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide?
The IUPAC name of 3-(2-chlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide (CID 103798898) is 3-(2-chlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide.
What is the SMILES notation for 3-(2-chlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide?
The canonical SMILES for 3-(2-chlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide is CSC(CO)C(C)NC(=O)CCOc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide?
The InChIKey is WQAOCPJSUPOVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-10(13(9-17)20-2)16-14(18)7-8-19-12-6-4-3-5-11(12)15/h3-6,10,13,17H,7-9H2,1-2H3,(H,16,18).
What are the key properties of 3-(2-chlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide?
3-(2-chlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide has a molecular weight of 317.84 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide is sourced from PubChem (CID 103798898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).