5-[(3-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid

C15H22N2O4 — CID 104686439

IUPAC5-[(3-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid
SMILESCCOc1cccc(NC(=O)NCCCC(C)C(=O)O)c1
InChIInChI=1S/C15H22N2O4/c1-3-21-13-8-4-7-12(10-13)17-15(20)16-9-5-6-11(2)14(18)19/h4,7-8,10-11H,3,5-6,9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyJOZVKCZYARCFEM-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.71
Rot. Bonds8

About 5-[(3-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid

5-[(3-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid (PubChem CID 104686439) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-[(3-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(3-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid
PubChem CID104686439
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name5-[(3-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid
SMILESCCOc1cccc(NC(=O)NCCCC(C)C(=O)O)c1
InChIInChI=1S/C15H22N2O4/c1-3-21-13-8-4-7-12(10-13)17-15(20)16-9-5-6-11(2)14(18)19/h4,7-8,10-11H,3,5-6,9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyJOZVKCZYARCFEM-UHFFFAOYSA-N
XLogP2.71
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxyphenyl)-3-(3-hydroxypropyl)urea
CID 110896937
2-methyl-5-(phenylcarbamoylamino)pentanoic acid
CID 113440698
2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
CID 104686088
(2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid
CID 78972422
2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid
CID 54967557
1-(3-ethoxyphenyl)-3-methylurea
CID 115584262
1-(3-ethoxyphenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120599
1-(3-ethoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111453141
1-(3-ethoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 47332046
1-(3-ethoxyphenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 111473927
2-[3-(butylcarbamoylamino)phenoxy]-N-methylacetamide
CID 47202622
4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid
CID 80541759

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid?
The IUPAC name of 5-[(3-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid (CID 104686439) is 5-[(3-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(3-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(3-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid is CCOc1cccc(NC(=O)NCCCC(C)C(=O)O)c1.
What is the InChIKey of 5-[(3-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid?
The InChIKey is JOZVKCZYARCFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-21-13-8-4-7-12(10-13)17-15(20)16-9-5-6-11(2)14(18)19/h4,7-8,10-11H,3,5-6,9H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[(3-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid?
5-[(3-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxyphenyl)carbamoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 104686439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).