5-[3-(4-methoxyphenyl)propanoylamino]-2-methylpentanoic acid

C16H23NO4 — CID 104682662

IUPAC5-[3-(4-methoxyphenyl)propanoylamino]-2-methylpentanoic acid
SMILESCOc1ccc(CCC(=O)NCCCC(C)C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-12(16(19)20)4-3-11-17-15(18)10-7-13-5-8-14(21-2)9-6-13/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUAJGZKZXNOIHNC-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.24
Rot. Bonds9

About 5-[3-(4-methoxyphenyl)propanoylamino]-2-methylpentanoic acid

5-[3-(4-methoxyphenyl)propanoylamino]-2-methylpentanoic acid (PubChem CID 104682662) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 5-[3-(4-methoxyphenyl)propanoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[3-(4-methoxyphenyl)propanoylamino]-2-methylpentanoic acid
PubChem CID104682662
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name5-[3-(4-methoxyphenyl)propanoylamino]-2-methylpentanoic acid
SMILESCOc1ccc(CCC(=O)NCCCC(C)C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-12(16(19)20)4-3-11-17-15(18)10-7-13-5-8-14(21-2)9-6-13/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUAJGZKZXNOIHNC-UHFFFAOYSA-N
XLogP2.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.24
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-(5-amino-4-methylpentyl)-3-(4-methoxyphenyl)propanamide
CID 106153300
3-(4-methoxyphenyl)-N-[8-[3-(4-methoxyphenyl)propanoylamino]octyl]propanamide
CID 4661025
N-(3-bromopropyl)-3-(4-methoxyphenyl)propanamide
CID 43133571
N-(3-aminobutyl)-3-(4-methoxyphenyl)propanamide;hydrochloride
CID 119498019
4-amino-N-[3-(4-methoxyphenyl)propyl]pentanamide
CID 120560980
N-(5-bromopentyl)-3-(4-methoxyphenyl)propanamide
CID 107321632
5-(4-methoxyphenyl)-N-(3-methylbutyl)pentanamide
CID 110297852
N-[2-[di(propan-2-yl)amino]ethyl]-3-(4-methoxyphenyl)propanamide
CID 78798639
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
3-(4-methoxyphenyl)-N-[3-[4-[3-[3-(4-methoxyphenyl)propanoylamino]propyl]piperazin-1-yl]propyl]propanamide
CID 4085805
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 898309
2-[[3-(4-methoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119253241

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methoxyphenyl)propanoylamino]-2-methylpentanoic acid?
The IUPAC name of 5-[3-(4-methoxyphenyl)propanoylamino]-2-methylpentanoic acid (CID 104682662) is 5-[3-(4-methoxyphenyl)propanoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[3-(4-methoxyphenyl)propanoylamino]-2-methylpentanoic acid?
The canonical SMILES for 5-[3-(4-methoxyphenyl)propanoylamino]-2-methylpentanoic acid is COc1ccc(CCC(=O)NCCCC(C)C(=O)O)cc1.
What is the InChIKey of 5-[3-(4-methoxyphenyl)propanoylamino]-2-methylpentanoic acid?
The InChIKey is UAJGZKZXNOIHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12(16(19)20)4-3-11-17-15(18)10-7-13-5-8-14(21-2)9-6-13/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 5-[3-(4-methoxyphenyl)propanoylamino]-2-methylpentanoic acid?
5-[3-(4-methoxyphenyl)propanoylamino]-2-methylpentanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methoxyphenyl)propanoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 104682662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).