2,3-dimethyl-4-oxo-4-(3-phenylmethoxypropylamino)butanoic acid

C16H23NO4 — CID 103496536

IUPAC2,3-dimethyl-4-oxo-4-(3-phenylmethoxypropylamino)butanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NCCCOCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-12(13(2)16(19)20)15(18)17-9-6-10-21-11-14-7-4-3-5-8-14/h3-5,7-8,12-13H,6,9-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyVASAROWKZYIFJA-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.07
Rot. Bonds9

About 2,3-dimethyl-4-oxo-4-(3-phenylmethoxypropylamino)butanoic acid

2,3-dimethyl-4-oxo-4-(3-phenylmethoxypropylamino)butanoic acid (PubChem CID 103496536) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(3-phenylmethoxypropylamino)butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(3-phenylmethoxypropylamino)butanoic acid
PubChem CID103496536
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2,3-dimethyl-4-oxo-4-(3-phenylmethoxypropylamino)butanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NCCCOCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-12(13(2)16(19)20)15(18)17-9-6-10-21-11-14-7-4-3-5-8-14/h3-5,7-8,12-13H,6,9-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyVASAROWKZYIFJA-UHFFFAOYSA-N
XLogP2.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.07
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

3-amino-2-methyl-N-(3-phenylmethoxypropyl)propanamide
CID 62670890
4-[3-(furan-2-ylmethoxy)propylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496827
(2R)-2-amino-3,3-dimethyl-N-(3-phenylmethoxypropyl)butanamide
CID 103929639
1-methyl-3-(3-phenylmethoxypropyl)urea
CID 47127496
3-methyl-5-oxo-5-(3-phenylmethoxypropylamino)pentanoic acid
CID 62965038
N-(3-phenylmethoxypropyl)benzamide
CID 60701514
(2S)-2-amino-N-[3-(2-phenylethoxy)propyl]propanamide
CID 119298276
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
4-amino-N-(4-phenylmethoxybutyl)pentanamide;hydrochloride
CID 120561833
2-[2-(methylamino)ethyl]-N-(3-phenylmethoxypropyl)benzamide
CID 113425680
4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
CID 18338993
2-hydroxy-2-phenyl-N-(2-phenylmethoxyethyl)acetamide
CID 111578044

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-(3-phenylmethoxypropylamino)butanoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(3-phenylmethoxypropylamino)butanoic acid (CID 103496536) is 2,3-dimethyl-4-oxo-4-(3-phenylmethoxypropylamino)butanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(3-phenylmethoxypropylamino)butanoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(3-phenylmethoxypropylamino)butanoic acid is CC(C(=O)O)C(C)C(=O)NCCCOCc1ccccc1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(3-phenylmethoxypropylamino)butanoic acid?
The InChIKey is VASAROWKZYIFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12(13(2)16(19)20)15(18)17-9-6-10-21-11-14-7-4-3-5-8-14/h3-5,7-8,12-13H,6,9-11H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2,3-dimethyl-4-oxo-4-(3-phenylmethoxypropylamino)butanoic acid?
2,3-dimethyl-4-oxo-4-(3-phenylmethoxypropylamino)butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(3-phenylmethoxypropylamino)butanoic acid is sourced from PubChem (CID 103496536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).