4-[3-(2-methylphenoxy)propanoylamino]butanoic acid

C14H19NO4 — CID 43239219

IUPAC4-[3-(2-methylphenoxy)propanoylamino]butanoic acid
SMILESCc1ccccc1OCCC(=O)NCCCC(=O)O
InChIInChI=1S/C14H19NO4/c1-11-5-2-3-6-12(11)19-10-8-13(16)15-9-4-7-14(17)18/h2-3,5-6H,4,7-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyVKOXGWNXPHJQAR-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.74
Rot. Bonds8

About 4-[3-(2-methylphenoxy)propanoylamino]butanoic acid

4-[3-(2-methylphenoxy)propanoylamino]butanoic acid (PubChem CID 43239219) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[3-(2-methylphenoxy)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(2-methylphenoxy)propanoylamino]butanoic acid
PubChem CID43239219
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-[3-(2-methylphenoxy)propanoylamino]butanoic acid
SMILESCc1ccccc1OCCC(=O)NCCCC(=O)O
InChIInChI=1S/C14H19NO4/c1-11-5-2-3-6-12(11)19-10-8-13(16)15-9-4-7-14(17)18/h2-3,5-6H,4,7-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyVKOXGWNXPHJQAR-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
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

4-(methylamino)-N-[3-(2-methylphenoxy)propyl]butanamide;hydrochloride
CID 119772252
N-(3-methoxypropyl)-4-(2-methylphenoxy)butanamide
CID 127115832
7-(2-methylphenoxy)heptanoic acid
CID 92930643
N-[2-(2-methylphenoxy)ethyl]-4-phenylbutanamide
CID 60538344
2-[2-[4-(2-methylphenoxy)butanoylamino]ethylsulfanyl]acetic acid
CID 119242493
N-[2-(2-methylphenoxy)ethyl]-3-phenylpropanamide
CID 600522
N-methyl-3-(2-methylphenoxy)propanamide
CID 60637088
4-[3-(2,5-dimethylphenoxy)propanoylamino]butanamide
CID 56812747
(2S)-2-hydroxy-4-[4-(2-methylphenoxy)butanoylamino]butanoic acid
CID 107834348
4-[2-(2-methylphenoxy)butanoylamino]butanoic acid
CID 119352556
3-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 43240704
N-(2-ethylbutyl)-3-(2-methylphenoxy)propanamide
CID 115612578

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylphenoxy)propanoylamino]butanoic acid?
The IUPAC name of 4-[3-(2-methylphenoxy)propanoylamino]butanoic acid (CID 43239219) is 4-[3-(2-methylphenoxy)propanoylamino]butanoic acid.
What is the SMILES notation for 4-[3-(2-methylphenoxy)propanoylamino]butanoic acid?
The canonical SMILES for 4-[3-(2-methylphenoxy)propanoylamino]butanoic acid is Cc1ccccc1OCCC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[3-(2-methylphenoxy)propanoylamino]butanoic acid?
The InChIKey is VKOXGWNXPHJQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-11-5-2-3-6-12(11)19-10-8-13(16)15-9-4-7-14(17)18/h2-3,5-6H,4,7-10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[3-(2-methylphenoxy)propanoylamino]butanoic acid?
4-[3-(2-methylphenoxy)propanoylamino]butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylphenoxy)propanoylamino]butanoic acid is sourced from PubChem (CID 43239219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).