2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid

C18H27NO4S — CID 16642134

IUPAC2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)COc1cc(C)ccc1C(C)(C)C)C(=O)O
InChIInChI=1S/C18H27NO4S/c1-12-6-7-13(18(2,3)4)15(10-12)23-11-16(20)19-14(17(21)22)8-9-24-5/h6-7,10,14H,8-9,11H2,1-5H3,(H,19,20)(H,21,22)
InChIKeyAANZHRKTDCRVPW-UHFFFAOYSA-N
MW353.48 g/mol
LogP2.99
Rot. Bonds8

About 2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 16642134) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is 2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID16642134
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)COc1cc(C)ccc1C(C)(C)C)C(=O)O
InChIInChI=1S/C18H27NO4S/c1-12-6-7-13(18(2,3)4)15(10-12)23-11-16(20)19-14(17(21)22)8-9-24-5/h6-7,10,14H,8-9,11H2,1-5H3,(H,19,20)(H,21,22)
InChIKeyAANZHRKTDCRVPW-UHFFFAOYSA-N
XLogP2.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642117
2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]propanoic acid
CID 16642061
2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
(2R)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157441
2-(2-tert-butyl-5-methylphenoxy)-N-methylacetamide
CID 19168129
(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
4-(2-tert-butyl-5-methylphenoxy)-2-(methylamino)butanoic acid
CID 63039632
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906411
2-(2-tert-butyl-5-methylphenoxy)-N-(2-methylpropyl)acetamide
CID 19165047
(2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906151
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157741

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 16642134) is 2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)COc1cc(C)ccc1C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is AANZHRKTDCRVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-12-6-7-13(18(2,3)4)15(10-12)23-11-16(20)19-14(17(21)22)8-9-24-5/h6-7,10,14H,8-9,11H2,1-5H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 353.48 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-tert-butyl-5-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 16642134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).