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

C17H27NO3 — CID 116694125

IUPAC2-(methylamino)-4-(4-methylpentoxy)-2-phenylbutanoic acid
SMILESCNC(CCOCCCC(C)C)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H27NO3/c1-14(2)8-7-12-21-13-11-17(18-3,16(19)20)15-9-5-4-6-10-15/h4-6,9-10,14,18H,7-8,11-13H2,1-3H3,(H,19,20)
InChIKeyORPZAOBNKOZWGE-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.03
Rot. Bonds10

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

2-(methylamino)-4-(4-methylpentoxy)-2-phenylbutanoic acid (PubChem CID 116694125) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-(methylamino)-4-(4-methylpentoxy)-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-(methylamino)-4-(4-methylpentoxy)-2-phenylbutanoic acid
PubChem CID116694125
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name2-(methylamino)-4-(4-methylpentoxy)-2-phenylbutanoic acid
SMILESCNC(CCOCCCC(C)C)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H27NO3/c1-14(2)8-7-12-21-13-11-17(18-3,16(19)20)15-9-5-4-6-10-15/h4-6,9-10,14,18H,7-8,11-13H2,1-3H3,(H,19,20)
InChIKeyORPZAOBNKOZWGE-UHFFFAOYSA-N
XLogP3.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.03
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
3-(3,3-dimethylbutoxy)-2-(methylamino)-2-phenylpropanoic acid
CID 66224522
methyl 2-(methylamino)-4-pentoxy-2-phenylbutanoate
CID 116694335
methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate
CID 107756352
methyl 2-(methylamino)-4-(3-methylbutan-2-yloxy)-2-phenylbutanoate
CID 116694411
4-(2-ethoxyethoxy)-2-(methylamino)-2-phenylbutanamide
CID 116694151
6-methyl-2,2-diphenylheptanoic acid
CID 141362939
4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid
CID 116694492
2-(methylamino)-4-(3-methylbutoxy)-2-phenylbutan-1-ol
CID 116695468
ethyl 2-(methylamino)-2-phenyl-4-propan-2-yloxybutanoate
CID 116694178
methyl 2-(methylamino)-4-pentan-2-yloxy-2-phenylbutanoate
CID 102984075
4-[2,2-difluoroethyl(methyl)amino]-2-(methylamino)-2-phenylbutanoic acid
CID 116693923

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-(4-methylpentoxy)-2-phenylbutanoic acid?
The IUPAC name of 2-(methylamino)-4-(4-methylpentoxy)-2-phenylbutanoic acid (CID 116694125) is 2-(methylamino)-4-(4-methylpentoxy)-2-phenylbutanoic acid.
What is the SMILES notation for 2-(methylamino)-4-(4-methylpentoxy)-2-phenylbutanoic acid?
The canonical SMILES for 2-(methylamino)-4-(4-methylpentoxy)-2-phenylbutanoic acid is CNC(CCOCCCC(C)C)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(methylamino)-4-(4-methylpentoxy)-2-phenylbutanoic acid?
The InChIKey is ORPZAOBNKOZWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-14(2)8-7-12-21-13-11-17(18-3,16(19)20)15-9-5-4-6-10-15/h4-6,9-10,14,18H,7-8,11-13H2,1-3H3,(H,19,20).
What are the key properties of 2-(methylamino)-4-(4-methylpentoxy)-2-phenylbutanoic acid?
2-(methylamino)-4-(4-methylpentoxy)-2-phenylbutanoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-(4-methylpentoxy)-2-phenylbutanoic acid is sourced from PubChem (CID 116694125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).