3-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylpropanoic acid

C16H25NO3 — CID 66224522

IUPAC3-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylpropanoic acid
SMILESCNC(COCCC(C)(C)C)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H25NO3/c1-15(2,3)10-11-20-12-16(17-4,14(18)19)13-8-6-5-7-9-13/h5-9,17H,10-12H2,1-4H3,(H,18,19)
InChIKeyDPPLGUIMIFPHQO-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.64
Rot. Bonds7

About 3-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylpropanoic acid

3-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylpropanoic acid (PubChem CID 66224522) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylpropanoic acid
PubChem CID66224522
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylpropanoic acid
SMILESCNC(COCCC(C)(C)C)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H25NO3/c1-15(2,3)10-11-20-12-16(17-4,14(18)19)13-8-6-5-7-9-13/h5-9,17H,10-12H2,1-4H3,(H,18,19)
InChIKeyDPPLGUIMIFPHQO-UHFFFAOYSA-N
XLogP2.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 116694249
2-(methylamino)-4-(4-methylpentoxy)-2-phenylbutanoic acid
CID 116694125
2-(methylamino)-2-phenyl-3-(3,3,3-trifluoropropoxy)propanamide
CID 82957265
4-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylbutan-1-ol
CID 116695556
4-(2-ethoxyethoxy)-2-(methylamino)-2-phenylbutanamide
CID 116694151
methyl 2-(methylamino)-4-pentoxy-2-phenylbutanoate
CID 116694335
2-(ethylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 116694252
4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid
CID 116694492
methyl 3-(2-cyclobutylethoxy)-2-(methylamino)-2-phenylpropanoate
CID 106204595
methyl 2-(methylamino)-4-(3-methylbutan-2-yloxy)-2-phenylbutanoate
CID 116694411
3-(2-cyclopropylethoxy)-2-phenyl-2-(propylamino)propanoic acid
CID 106204230
3-(3,3-dimethylbutoxy)-2-phenyl-2-(propylamino)propan-1-ol
CID 66227107

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylpropanoic acid?
The IUPAC name of 3-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylpropanoic acid (CID 66224522) is 3-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylpropanoic acid?
The canonical SMILES for 3-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylpropanoic acid is CNC(COCCC(C)(C)C)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylpropanoic acid?
The InChIKey is DPPLGUIMIFPHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-15(2,3)10-11-20-12-16(17-4,14(18)19)13-8-6-5-7-9-13/h5-9,17H,10-12H2,1-4H3,(H,18,19).
What are the key properties of 3-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylpropanoic acid?
3-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylpropanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylpropanoic acid is sourced from PubChem (CID 66224522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).