N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(2-methylphenoxy)butanamide

C16H25NO3S — CID 103798851

IUPACN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(2-methylphenoxy)butanamide
SMILESCSC(CO)C(C)NC(=O)CCCOc1ccccc1C
InChIInChI=1S/C16H25NO3S/c1-12-7-4-5-8-14(12)20-10-6-9-16(19)17-13(2)15(11-18)21-3/h4-5,7-8,13,15,18H,6,9-11H2,1-3H3,(H,17,19)
InChIKeyKOSOIRCZHJJUJH-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.38
Rot. Bonds9

About N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(2-methylphenoxy)butanamide

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(2-methylphenoxy)butanamide (PubChem CID 103798851) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(2-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(2-methylphenoxy)butanamide
PubChem CID103798851
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(2-methylphenoxy)butanamide
SMILESCSC(CO)C(C)NC(=O)CCCOc1ccccc1C
InChIInChI=1S/C16H25NO3S/c1-12-7-4-5-8-14(12)20-10-6-9-16(19)17-13(2)15(11-18)21-3/h4-5,7-8,13,15,18H,6,9-11H2,1-3H3,(H,17,19)
InChIKeyKOSOIRCZHJJUJH-UHFFFAOYSA-N
XLogP2.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-phenoxybutanamide
CID 103801268
3-(2-chlorophenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103798898
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(3-methylphenoxy)butanamide
CID 103798718
N-[(2R)-1-hydroxypropan-2-yl]-3-(2-methylphenoxy)propanamide
CID 79027770
ethyl 2-[4-(2-methylphenoxy)butanoylamino]propanoate
CID 61343880
(2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid
CID 61137299
N-[(2R)-1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-4-(2-methylphenoxy)butanamide
CID 99780561
(2S)-N-(2-hydroxyethyl)-4-methyl-2-[4-(2-methylphenoxy)butanoylamino]pentanamide
CID 86779814
N-[(2S)-1-hydroxybutan-2-yl]-3-(2-methylphenoxy)propanamide
CID 104981198
3-(3,5-dimethylphenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103798968
N-(2-amino-1-cyclopropylethyl)-4-(2-methylphenoxy)butanamide
CID 119617616
N-[(2S)-3-methylbutan-2-yl]-2-(2-methylphenoxy)acetamide
CID 94223613

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(2-methylphenoxy)butanamide?
The IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(2-methylphenoxy)butanamide (CID 103798851) is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(2-methylphenoxy)butanamide.
What is the SMILES notation for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(2-methylphenoxy)butanamide?
The canonical SMILES for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(2-methylphenoxy)butanamide is CSC(CO)C(C)NC(=O)CCCOc1ccccc1C.
What is the InChIKey of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(2-methylphenoxy)butanamide?
The InChIKey is KOSOIRCZHJJUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-12-7-4-5-8-14(12)20-10-6-9-16(19)17-13(2)15(11-18)21-3/h4-5,7-8,13,15,18H,6,9-11H2,1-3H3,(H,17,19).
What are the key properties of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(2-methylphenoxy)butanamide?
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(2-methylphenoxy)butanamide has a molecular weight of 311.45 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(2-methylphenoxy)butanamide is sourced from PubChem (CID 103798851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).