2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid

C15H21NO4S — CID 16642117

IUPAC2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)COc1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-10-4-5-11(2)13(8-10)20-9-14(17)16-12(15(18)19)6-7-21-3/h4-5,8,12H,6-7,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyGPJYJXPFLFSTJK-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.00
Rot. Bonds8

About 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 16642117) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID16642117
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)COc1cc(C)ccc1C)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-10-4-5-11(2)13(8-10)20-9-14(17)16-12(15(18)19)6-7-21-3/h4-5,8,12H,6-7,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyGPJYJXPFLFSTJK-UHFFFAOYSA-N
XLogP2.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642134
2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157568
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157441
(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
(2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157150
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]pentanoic acid
CID 43630685
(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-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 30045030
(2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152833

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 16642117) is 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)COc1cc(C)ccc1C)C(=O)O.
What is the InChIKey of 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is GPJYJXPFLFSTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-4-5-11(2)13(8-10)20-9-14(17)16-12(15(18)19)6-7-21-3/h4-5,8,12H,6-7,9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 16642117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).