2-methyl-3-(4-phenoxybutanoylamino)propanoic acid

C14H19NO4 — CID 62676928

IUPAC2-methyl-3-(4-phenoxybutanoylamino)propanoic acid
SMILESCC(CNC(=O)CCCOc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO4/c1-11(14(17)18)10-15-13(16)8-5-9-19-12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyJTGOAYIDUSJCHZ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.68
Rot. Bonds8

About 2-methyl-3-(4-phenoxybutanoylamino)propanoic acid

2-methyl-3-(4-phenoxybutanoylamino)propanoic acid (PubChem CID 62676928) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-methyl-3-(4-phenoxybutanoylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(4-phenoxybutanoylamino)propanoic acid
PubChem CID62676928
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-methyl-3-(4-phenoxybutanoylamino)propanoic acid
SMILESCC(CNC(=O)CCCOc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO4/c1-11(14(17)18)10-15-13(16)8-5-9-19-12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyJTGOAYIDUSJCHZ-UHFFFAOYSA-N
XLogP1.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.68
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

N-[(2S)-2-hydroxypropyl]-4-phenoxybutanamide
CID 83030039
3-[4-(4-acetylphenoxy)butanoylamino]-2-methylpropanoic acid
CID 119236840
N-(2-aminopropyl)-4-phenoxybutanamide
CID 82354182
N-[2-(methylamino)propyl]-4-phenoxybutanamide
CID 120827212
2-methoxy-3-(4-phenoxybutanoylamino)propanoic acid
CID 106107518
N-[(2R)-2-(ethylamino)propyl]-4-phenoxybutanamide;hydrochloride
CID 120651118
N-(2,3-dihydroxypropyl)-4-phenoxybutanamide
CID 66176649
N-(3-amino-2-hydroxy-3-oxopropyl)-4-phenoxybutanamide
CID 107261214
3-methoxy-4-(4-phenoxybutanoylamino)butanoic acid
CID 103152721
4-(4-bromophenoxy)-N-[(2R)-2-phenylpropyl]butanamide
CID 9302251
4-phenoxy-N-[2-(propanoylamino)ethyl]butanamide
CID 108541761
4-(4-chlorophenoxy)-N-(2-hydroxypropyl)butanamide
CID 110487099

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-phenoxybutanoylamino)propanoic acid?
The IUPAC name of 2-methyl-3-(4-phenoxybutanoylamino)propanoic acid (CID 62676928) is 2-methyl-3-(4-phenoxybutanoylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(4-phenoxybutanoylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-(4-phenoxybutanoylamino)propanoic acid is CC(CNC(=O)CCCOc1ccccc1)C(=O)O.
What is the InChIKey of 2-methyl-3-(4-phenoxybutanoylamino)propanoic acid?
The InChIKey is JTGOAYIDUSJCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-11(14(17)18)10-15-13(16)8-5-9-19-12-6-3-2-4-7-12/h2-4,6-7,11H,5,8-10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-3-(4-phenoxybutanoylamino)propanoic acid?
2-methyl-3-(4-phenoxybutanoylamino)propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-phenoxybutanoylamino)propanoic acid is sourced from PubChem (CID 62676928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).