4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid

C16H23NO4 — CID 82322275

IUPAC4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid
SMILESCC(C)OCCCNC(CC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C16H23NO4/c1-12(2)21-10-6-9-17-14(11-15(18)19)16(20)13-7-4-3-5-8-13/h3-5,7-8,12,14,17H,6,9-11H2,1-2H3,(H,18,19)
InChIKeyFDAKOFRQRLJOLJ-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.12
Rot. Bonds10

About 4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid

4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid (PubChem CID 82322275) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid
PubChem CID82322275
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid
SMILESCC(C)OCCCNC(CC(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C16H23NO4/c1-12(2)21-10-6-9-17-14(11-15(18)19)16(20)13-7-4-3-5-8-13/h3-5,7-8,12,14,17H,6,9-11H2,1-2H3,(H,18,19)
InChIKeyFDAKOFRQRLJOLJ-UHFFFAOYSA-N
XLogP2.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.12
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

3-(butylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82322368
ethyl 3-(3-methoxypropylamino)-4-oxo-4-phenylbutanoate
CID 82322006
(2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7592267
4-(4-fluorophenyl)-3-(2-methoxyethylamino)-4-oxobutanoic acid
CID 82322430
4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid
CID 82322860
(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7592447
4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 18580979
3-(methylamino)-4-oxo-4-phenylbutanoic acid
CID 82322276
3-(ethylamino)-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 82348090
4-oxo-4-(4-propan-2-ylphenyl)-3-(propylamino)butanoic acid
CID 82322366
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid?
The IUPAC name of 4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid (CID 82322275) is 4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid?
The canonical SMILES for 4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid is CC(C)OCCCNC(CC(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid?
The InChIKey is FDAKOFRQRLJOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12(2)21-10-6-9-17-14(11-15(18)19)16(20)13-7-4-3-5-8-13/h3-5,7-8,12,14,17H,6,9-11H2,1-2H3,(H,18,19).
What are the key properties of 4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid?
4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid is sourced from PubChem (CID 82322275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).