4-methyl-4-[2-(4-methylsulfanylphenoxy)propanoylamino]pentanoic acid

C16H23NO4S — CID 119204413

IUPAC4-methyl-4-[2-(4-methylsulfanylphenoxy)propanoylamino]pentanoic acid
SMILESCSc1ccc(OC(C)C(=O)NC(C)(C)CCC(=O)O)cc1
InChIInChI=1S/C16H23NO4S/c1-11(21-12-5-7-13(22-4)8-6-12)15(20)17-16(2,3)10-9-14(18)19/h5-8,11H,9-10H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyLQPBOJXXWGZXAL-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.94
Rot. Bonds8

About 4-methyl-4-[2-(4-methylsulfanylphenoxy)propanoylamino]pentanoic acid

4-methyl-4-[2-(4-methylsulfanylphenoxy)propanoylamino]pentanoic acid (PubChem CID 119204413) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 4-methyl-4-[2-(4-methylsulfanylphenoxy)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[2-(4-methylsulfanylphenoxy)propanoylamino]pentanoic acid
PubChem CID119204413
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name4-methyl-4-[2-(4-methylsulfanylphenoxy)propanoylamino]pentanoic acid
SMILESCSc1ccc(OC(C)C(=O)NC(C)(C)CCC(=O)O)cc1
InChIInChI=1S/C16H23NO4S/c1-11(21-12-5-7-13(22-4)8-6-12)15(20)17-16(2,3)10-9-14(18)19/h5-8,11H,9-10H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyLQPBOJXXWGZXAL-UHFFFAOYSA-N
XLogP2.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenoxy)-N-(4-hydroxy-2-methylbutan-2-yl)propanamide
CID 115968801
N-[3-(aminomethyl)pentan-3-yl]-2-(4-methylsulfanylphenoxy)propanamide
CID 119569465
N-(4-hydroxy-2-methylbutan-2-yl)-2-(4-methoxyphenoxy)propanamide
CID 115968798
N-cyclopropyl-2-(4-methylsulfanylphenoxy)propanamide
CID 78760023
2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid
CID 119223994
2-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethylsulfanyl]acetic acid
CID 119242397
4-[2-(2,4-dichlorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 119203778
4-methyl-4-(2-phenoxybutanoylamino)pentanoic acid
CID 62042624
4-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethyl]benzoic acid
CID 119168846
4-[methyl-[2-(4-methylsulfanylphenoxy)propanoyl]amino]butanoic acid
CID 119173255
(2R)-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-phenoxypropanamide
CID 97416820
(2S)-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-phenoxypropanamide
CID 97416821

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[2-(4-methylsulfanylphenoxy)propanoylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[2-(4-methylsulfanylphenoxy)propanoylamino]pentanoic acid (CID 119204413) is 4-methyl-4-[2-(4-methylsulfanylphenoxy)propanoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[2-(4-methylsulfanylphenoxy)propanoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[2-(4-methylsulfanylphenoxy)propanoylamino]pentanoic acid is CSc1ccc(OC(C)C(=O)NC(C)(C)CCC(=O)O)cc1.
What is the InChIKey of 4-methyl-4-[2-(4-methylsulfanylphenoxy)propanoylamino]pentanoic acid?
The InChIKey is LQPBOJXXWGZXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-11(21-12-5-7-13(22-4)8-6-12)15(20)17-16(2,3)10-9-14(18)19/h5-8,11H,9-10H2,1-4H3,(H,17,20)(H,18,19).
What are the key properties of 4-methyl-4-[2-(4-methylsulfanylphenoxy)propanoylamino]pentanoic acid?
4-methyl-4-[2-(4-methylsulfanylphenoxy)propanoylamino]pentanoic acid has a molecular weight of 325.43 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[2-(4-methylsulfanylphenoxy)propanoylamino]pentanoic acid is sourced from PubChem (CID 119204413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).