4-amino-2,2-dimethoxy-5-oxo-5-phenylpentanoic acid

C13H17NO5 — CID 174668093

IUPAC4-amino-2,2-dimethoxy-5-oxo-5-phenylpentanoic acid
SMILESCOC(CC(N)C(=O)c1ccccc1)(OC)C(=O)O
InChIInChI=1S/C13H17NO5/c1-18-13(19-2,12(16)17)8-10(14)11(15)9-6-4-3-5-7-9/h3-7,10H,8,14H2,1-2H3,(H,16,17)
InChIKeySEDXOYGFNAHPDP-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.66
Rot. Bonds7

About 4-amino-2,2-dimethoxy-5-oxo-5-phenylpentanoic acid

4-amino-2,2-dimethoxy-5-oxo-5-phenylpentanoic acid (PubChem CID 174668093) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-amino-2,2-dimethoxy-5-oxo-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-amino-2,2-dimethoxy-5-oxo-5-phenylpentanoic acid
PubChem CID174668093
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name4-amino-2,2-dimethoxy-5-oxo-5-phenylpentanoic acid
SMILESCOC(CC(N)C(=O)c1ccccc1)(OC)C(=O)O
InChIInChI=1S/C13H17NO5/c1-18-13(19-2,12(16)17)8-10(14)11(15)9-6-4-3-5-7-9/h3-7,10H,8,14H2,1-2H3,(H,16,17)
InChIKeySEDXOYGFNAHPDP-UHFFFAOYSA-N
XLogP0.66
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-methoxy-1-phenylpropan-1-one
CID 68527964
2,3-diamino-1-phenylpropan-1-one
CID 4990100
(2S)-2-amino-1-phenylhexan-1-one
CID 139626010
2-amino-3-cyclopropyl-1-phenylpropan-1-one
CID 82404437
(4S)-4-amino-5-oxo-5-phenylpentanoic acid
CID 95949821
(2R,3R)-2-amino-3-methoxy-1-phenylbutan-1-one
CID 99867988
2,2-dimethoxy-1,4-diphenylbutan-1-one
CID 156787489
methyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate
CID 57140075
(2S)-2-amino-3-cyclohexyl-1-phenylpropan-1-one
CID 101260297
4-methoxy-2,3-dimethyl-1-phenylbutan-1-one
CID 104845056
3-amino-2-ethyl-3-methyl-1-phenylbutan-1-one
CID 23620918
methyl 2-(hydroxymethyl)-3-oxo-3-phenylpropanoate
CID 54180026

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,2-dimethoxy-5-oxo-5-phenylpentanoic acid?
The IUPAC name of 4-amino-2,2-dimethoxy-5-oxo-5-phenylpentanoic acid (CID 174668093) is 4-amino-2,2-dimethoxy-5-oxo-5-phenylpentanoic acid.
What is the SMILES notation for 4-amino-2,2-dimethoxy-5-oxo-5-phenylpentanoic acid?
The canonical SMILES for 4-amino-2,2-dimethoxy-5-oxo-5-phenylpentanoic acid is COC(CC(N)C(=O)c1ccccc1)(OC)C(=O)O.
What is the InChIKey of 4-amino-2,2-dimethoxy-5-oxo-5-phenylpentanoic acid?
The InChIKey is SEDXOYGFNAHPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-18-13(19-2,12(16)17)8-10(14)11(15)9-6-4-3-5-7-9/h3-7,10H,8,14H2,1-2H3,(H,16,17).
What are the key properties of 4-amino-2,2-dimethoxy-5-oxo-5-phenylpentanoic acid?
4-amino-2,2-dimethoxy-5-oxo-5-phenylpentanoic acid has a molecular weight of 267.28 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,2-dimethoxy-5-oxo-5-phenylpentanoic acid is sourced from PubChem (CID 174668093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).