3-methyl-5-oxo-5-(3-phenylmethoxypropylamino)pentanoic acid

C16H23NO4 — CID 62965038

IUPAC3-methyl-5-oxo-5-(3-phenylmethoxypropylamino)pentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCCCOCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-13(11-16(19)20)10-15(18)17-8-5-9-21-12-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3,(H,17,18)(H,19,20)
InChIKeyBRKGGIQEJXNKPH-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.21
Rot. Bonds10

About 3-methyl-5-oxo-5-(3-phenylmethoxypropylamino)pentanoic acid

3-methyl-5-oxo-5-(3-phenylmethoxypropylamino)pentanoic acid (PubChem CID 62965038) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-methyl-5-oxo-5-(3-phenylmethoxypropylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-5-oxo-5-(3-phenylmethoxypropylamino)pentanoic acid
PubChem CID62965038
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-methyl-5-oxo-5-(3-phenylmethoxypropylamino)pentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCCCOCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-13(11-16(19)20)10-15(18)17-8-5-9-21-12-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3,(H,17,18)(H,19,20)
InChIKeyBRKGGIQEJXNKPH-UHFFFAOYSA-N
XLogP2.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.21
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

2,3-dimethyl-4-oxo-4-(3-phenylmethoxypropylamino)butanoic acid
CID 103496536
3-amino-2-methyl-N-(3-phenylmethoxypropyl)propanamide
CID 62670890
(2R)-2-amino-3,3-dimethyl-N-(3-phenylmethoxypropyl)butanamide
CID 103929639
1-methyl-3-(3-phenylmethoxypropyl)urea
CID 47127496
4-amino-N-(4-phenylmethoxybutyl)pentanamide;hydrochloride
CID 120561833
N-(3-phenylmethoxypropyl)benzamide
CID 60701514
3-methyl-5-oxo-5-[2-(2-phenylacetyl)hydrazinyl]pentanoic acid
CID 45126635
5-(3-phenylmethoxypropanoylamino)pentanoic acid
CID 119234260
2-naphthalen-2-yl-N-(3-phenylmethoxypropyl)acetamide
CID 41365702
5-(3-ethenoxypropylamino)-3-methyl-5-oxopentanoic acid
CID 62964547
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
3-methyl-N-phenyl-5-phenylmethoxypentanamide
CID 175774392

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-5-(3-phenylmethoxypropylamino)pentanoic acid?
The IUPAC name of 3-methyl-5-oxo-5-(3-phenylmethoxypropylamino)pentanoic acid (CID 62965038) is 3-methyl-5-oxo-5-(3-phenylmethoxypropylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-5-oxo-5-(3-phenylmethoxypropylamino)pentanoic acid?
The canonical SMILES for 3-methyl-5-oxo-5-(3-phenylmethoxypropylamino)pentanoic acid is CC(CC(=O)O)CC(=O)NCCCOCc1ccccc1.
What is the InChIKey of 3-methyl-5-oxo-5-(3-phenylmethoxypropylamino)pentanoic acid?
The InChIKey is BRKGGIQEJXNKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-13(11-16(19)20)10-15(18)17-8-5-9-21-12-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-methyl-5-oxo-5-(3-phenylmethoxypropylamino)pentanoic acid?
3-methyl-5-oxo-5-(3-phenylmethoxypropylamino)pentanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.21, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-5-(3-phenylmethoxypropylamino)pentanoic acid is sourced from PubChem (CID 62965038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).