3-methyl-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid

C15H21NO3 — CID 115164577

IUPAC3-methyl-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid
SMILESCCCc1ccc(CNC(=O)C(C)CC(=O)O)cc1
InChIInChI=1S/C15H21NO3/c1-3-4-12-5-7-13(8-6-12)10-16-15(19)11(2)9-14(17)18/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,19)(H,17,18)
InChIKeySTXSGNZLOHDQHR-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.37
Rot. Bonds7

About 3-methyl-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid

3-methyl-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid (PubChem CID 115164577) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-methyl-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid
PubChem CID115164577
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-methyl-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid
SMILESCCCc1ccc(CNC(=O)C(C)CC(=O)O)cc1
InChIInChI=1S/C15H21NO3/c1-3-4-12-5-7-13(8-6-12)10-16-15(19)11(2)9-14(17)18/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,19)(H,17,18)
InChIKeySTXSGNZLOHDQHR-UHFFFAOYSA-N
XLogP2.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid
CID 115181300
4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid
CID 85397704
3-oxo-3-[(4-propylphenyl)methylamino]propanoic acid
CID 115163381
4-[[[3-(ethylamino)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 62838380
(2R)-N-[(4-fluorophenyl)methyl]-2-methylbutanamide
CID 94606450
2,2,2-trifluoro-N-[(4-propylphenyl)methyl]acetamide
CID 115190239
N-[(4-aminophenyl)methyl]-2-methylpentanamide
CID 60891259
methyl N-[(4-propylphenyl)methyl]carbamate
CID 110780430
4-[4-[(2-methylpentanoylamino)methyl]phenoxy]butanoic acid
CID 119247320
(3R)-3-amino-3-(4-propylphenyl)propanoic acid
CID 95997919
2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
CID 47191115
(4-butylphenyl)methylcarbamic acid
CID 22507604

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid?
The IUPAC name of 3-methyl-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid (CID 115164577) is 3-methyl-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid.
What is the SMILES notation for 3-methyl-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid?
The canonical SMILES for 3-methyl-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid is CCCc1ccc(CNC(=O)C(C)CC(=O)O)cc1.
What is the InChIKey of 3-methyl-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid?
The InChIKey is STXSGNZLOHDQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-4-12-5-7-13(8-6-12)10-16-15(19)11(2)9-14(17)18/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-methyl-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid?
3-methyl-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid is sourced from PubChem (CID 115164577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).