3-[4-(2-butoxypropanoylamino)phenyl]-2-methylpropanoic acid

C17H25NO4 — CID 120541015

IUPAC3-[4-(2-butoxypropanoylamino)phenyl]-2-methylpropanoic acid
SMILESCCCCOC(C)C(=O)Nc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-4-5-10-22-13(3)16(19)18-15-8-6-14(7-9-15)11-12(2)17(20)21/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyHOQFGQDLJXKFDN-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.09
Rot. Bonds9

About 3-[4-(2-butoxypropanoylamino)phenyl]-2-methylpropanoic acid

3-[4-(2-butoxypropanoylamino)phenyl]-2-methylpropanoic acid (PubChem CID 120541015) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[4-(2-butoxypropanoylamino)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2-butoxypropanoylamino)phenyl]-2-methylpropanoic acid
PubChem CID120541015
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name3-[4-(2-butoxypropanoylamino)phenyl]-2-methylpropanoic acid
SMILESCCCCOC(C)C(=O)Nc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-4-5-10-22-13(3)16(19)18-15-8-6-14(7-9-15)11-12(2)17(20)21/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyHOQFGQDLJXKFDN-UHFFFAOYSA-N
XLogP3.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.09
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-[4-(2,3-dimethylpentanoylamino)phenyl]-2-methylpropanoic acid
CID 120541285
3-[4-[2-[(3-methoxyphenyl)methoxy]propanoylamino]phenyl]-2-methylpropanoic acid
CID 120540630
N-(4-cyanophenyl)-2-pentoxypropanamide
CID 43275133
2-[3-(2-butoxypropanoylamino)phenyl]acetic acid
CID 119351585
3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541337
3-[4-(2,4-dimethylpent-4-enoylamino)phenyl]-2-methylpropanoic acid
CID 120690043
2-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]propanoic acid
CID 154659493
5-(2-butoxypropanoylamino)-1-benzofuran-2-carboxylic acid
CID 120690744
2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
CID 120540736
3-[4-[2-(2-cyanophenoxy)propanoylamino]phenyl]-2-methylpropanoic acid
CID 120540584
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636
(2R)-2-butoxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 100531315

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-butoxypropanoylamino)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(2-butoxypropanoylamino)phenyl]-2-methylpropanoic acid (CID 120541015) is 3-[4-(2-butoxypropanoylamino)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(2-butoxypropanoylamino)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(2-butoxypropanoylamino)phenyl]-2-methylpropanoic acid is CCCCOC(C)C(=O)Nc1ccc(CC(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-(2-butoxypropanoylamino)phenyl]-2-methylpropanoic acid?
The InChIKey is HOQFGQDLJXKFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-4-5-10-22-13(3)16(19)18-15-8-6-14(7-9-15)11-12(2)17(20)21/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 3-[4-(2-butoxypropanoylamino)phenyl]-2-methylpropanoic acid?
3-[4-(2-butoxypropanoylamino)phenyl]-2-methylpropanoic acid has a molecular weight of 307.39 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-butoxypropanoylamino)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120541015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).