4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid

C14H21NO3S — CID 116694492

IUPAC4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid
SMILESCNC(CCSCCOC)(C(=O)O)c1ccccc1
InChIInChI=1S/C14H21NO3S/c1-15-14(13(16)17,8-10-19-11-9-18-2)12-6-4-3-5-7-12/h3-7,15H,8-11H2,1-2H3,(H,16,17)
InChIKeyBCHNFJQYUHFOSM-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.96
Rot. Bonds9

About 4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid

4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid (PubChem CID 116694492) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid
PubChem CID116694492
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid
SMILESCNC(CCSCCOC)(C(=O)O)c1ccccc1
InChIInChI=1S/C14H21NO3S/c1-15-14(13(16)17,8-10-19-11-9-18-2)12-6-4-3-5-7-12/h3-7,15H,8-11H2,1-2H3,(H,16,17)
InChIKeyBCHNFJQYUHFOSM-UHFFFAOYSA-N
XLogP1.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate
CID 107756352
ethyl 4-(2-hydroxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoate
CID 116694506
2-(methylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 116694249
2-amino-4-(2-methoxyethylsulfanyl)-2-phenylbutan-1-ol
CID 116695696
3-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylpropanoic acid
CID 66224522
2-(methylamino)-4-(4-methylpentoxy)-2-phenylbutanoic acid
CID 116694125
2-(methylamino)-4-(2-methylfuran-3-yl)sulfanyl-2-phenylbutanoic acid
CID 107782026
2-(methylamino)-4-(oxan-4-ylsulfanyl)-2-phenylbutanoic acid
CID 116694719
methyl 2-(methylamino)-4-(3-methylbutan-2-yloxy)-2-phenylbutanoate
CID 116694411
methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate
CID 116694773
ethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate
CID 116694659
4-[2,2-difluoroethyl(methyl)amino]-2-(methylamino)-2-phenylbutanoic acid
CID 116693923

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid?
The IUPAC name of 4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid (CID 116694492) is 4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid.
What is the SMILES notation for 4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid?
The canonical SMILES for 4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid is CNC(CCSCCOC)(C(=O)O)c1ccccc1.
What is the InChIKey of 4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid?
The InChIKey is BCHNFJQYUHFOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-15-14(13(16)17,8-10-19-11-9-18-2)12-6-4-3-5-7-12/h3-7,15H,8-11H2,1-2H3,(H,16,17).
What are the key properties of 4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid?
4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid has a molecular weight of 283.39 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid is sourced from PubChem (CID 116694492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).