4-[methyl-[2-(4-methylsulfanylphenoxy)propanoyl]amino]butanoic acid

C15H21NO4S — CID 119173255

IUPAC4-[methyl-[2-(4-methylsulfanylphenoxy)propanoyl]amino]butanoic acid
SMILESCSc1ccc(OC(C)C(=O)N(C)CCCC(=O)O)cc1
InChIInChI=1S/C15H21NO4S/c1-11(15(19)16(2)10-4-5-14(17)18)20-12-6-8-13(21-3)9-7-12/h6-9,11H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyAUIDUQXUJIPFCM-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.50
Rot. Bonds8

About 4-[methyl-[2-(4-methylsulfanylphenoxy)propanoyl]amino]butanoic acid

4-[methyl-[2-(4-methylsulfanylphenoxy)propanoyl]amino]butanoic acid (PubChem CID 119173255) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 4-[methyl-[2-(4-methylsulfanylphenoxy)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[2-(4-methylsulfanylphenoxy)propanoyl]amino]butanoic acid
PubChem CID119173255
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name4-[methyl-[2-(4-methylsulfanylphenoxy)propanoyl]amino]butanoic acid
SMILESCSc1ccc(OC(C)C(=O)N(C)CCCC(=O)O)cc1
InChIInChI=1S/C15H21NO4S/c1-11(15(19)16(2)10-4-5-14(17)18)20-12-6-8-13(21-3)9-7-12/h6-9,11H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyAUIDUQXUJIPFCM-UHFFFAOYSA-N
XLogP2.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-bromophenoxy)propanoyl-methylamino]butanoic acid
CID 43240368
4-[2-(4-tert-butylphenoxy)propanoyl-methylamino]butanoic acid
CID 119172580
4-[2-(3-fluorophenoxy)propanoyl-methylamino]butanoic acid
CID 43360056
tert-butyl 4-[methyl-[(2S)-2-(4-methylphenoxy)propanoyl]amino]butanoate
CID 95289075
4-[2-(2-chlorophenoxy)propanoyl-methylamino]butanoic acid
CID 43359977
4-[2-methoxypropanoyl(methyl)amino]butanoic acid
CID 115729894
4-[methyl-(2-phenoxy-2-phenylacetyl)amino]butanoic acid
CID 119172841
3-[2-(4-fluorophenoxy)propanoyl-(2-methylpropyl)amino]propanoic acid
CID 119189911
4-methyl-4-[2-(4-methylsulfanylphenoxy)propanoylamino]pentanoic acid
CID 119204413
3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
CID 60989458
4-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]butanoic acid
CID 97323909
2-(4-methylsulfanylphenoxy)-N-piperidin-4-yl-N-propylpropanamide;hydrochloride
CID 119823825

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-(4-methylsulfanylphenoxy)propanoyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[2-(4-methylsulfanylphenoxy)propanoyl]amino]butanoic acid (CID 119173255) is 4-[methyl-[2-(4-methylsulfanylphenoxy)propanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[2-(4-methylsulfanylphenoxy)propanoyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[2-(4-methylsulfanylphenoxy)propanoyl]amino]butanoic acid is CSc1ccc(OC(C)C(=O)N(C)CCCC(=O)O)cc1.
What is the InChIKey of 4-[methyl-[2-(4-methylsulfanylphenoxy)propanoyl]amino]butanoic acid?
The InChIKey is AUIDUQXUJIPFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11(15(19)16(2)10-4-5-14(17)18)20-12-6-8-13(21-3)9-7-12/h6-9,11H,4-5,10H2,1-3H3,(H,17,18).
What are the key properties of 4-[methyl-[2-(4-methylsulfanylphenoxy)propanoyl]amino]butanoic acid?
4-[methyl-[2-(4-methylsulfanylphenoxy)propanoyl]amino]butanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(4-methylsulfanylphenoxy)propanoyl]amino]butanoic acid is sourced from PubChem (CID 119173255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).