2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid

C14H19NO4S — CID 16642113

IUPAC2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)COc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H19NO4S/c1-10-3-5-11(6-4-10)19-9-13(16)15-12(14(17)18)7-8-20-2/h3-6,12H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCAVXAFOSMNRVJR-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.70
Rot. Bonds8

About 2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 16642113) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID16642113
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)COc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H19NO4S/c1-10-3-5-11(6-4-10)19-9-13(16)15-12(14(17)18)7-8-20-2/h3-6,12H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCAVXAFOSMNRVJR-UHFFFAOYSA-N
XLogP1.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906151
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157741
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157441
(2S)-2-[[2-[4-(4-methylphenyl)phenoxy]acetyl]amino]-4-methylsulfanylbutanoate
CID 9157646
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642117
6-amino-2-[[2-(4-methylphenoxy)acetyl]amino]hexanoic acid
CID 171619167
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906016
2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642134
(2R)-4-methylsulfanyl-2-[[2-[(3-oxo-1,2-dihydroinden-5-yl)oxy]acetyl]amino]butanoic acid
CID 124931857
(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157568
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157513
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906411

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 16642113) is 2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)COc1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is CAVXAFOSMNRVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10-3-5-11(6-4-10)19-9-13(16)15-12(14(17)18)7-8-20-2/h3-6,12H,7-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 16642113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).