2-[3-[4-(propan-2-ylamino)butanoylamino]phenoxy]acetic acid

C15H22N2O4 — CID 63771165

IUPAC2-[3-[4-(propan-2-ylamino)butanoylamino]phenoxy]acetic acid
SMILESCC(C)NCCCC(=O)Nc1cccc(OCC(=O)O)c1
InChIInChI=1S/C15H22N2O4/c1-11(2)16-8-4-7-14(18)17-12-5-3-6-13(9-12)21-10-15(19)20/h3,5-6,9,11,16H,4,7-8,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNZPYLLHOGMLAEG-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.87
Rot. Bonds9

About 2-[3-[4-(propan-2-ylamino)butanoylamino]phenoxy]acetic acid

2-[3-[4-(propan-2-ylamino)butanoylamino]phenoxy]acetic acid (PubChem CID 63771165) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[3-[4-(propan-2-ylamino)butanoylamino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(propan-2-ylamino)butanoylamino]phenoxy]acetic acid
PubChem CID63771165
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-[3-[4-(propan-2-ylamino)butanoylamino]phenoxy]acetic acid
SMILESCC(C)NCCCC(=O)Nc1cccc(OCC(=O)O)c1
InChIInChI=1S/C15H22N2O4/c1-11(2)16-8-4-7-14(18)17-12-5-3-6-13(9-12)21-10-15(19)20/h3,5-6,9,11,16H,4,7-8,10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNZPYLLHOGMLAEG-UHFFFAOYSA-N
XLogP1.87
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(propan-2-ylamino)-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 60850049
2-[3-(5-methoxypentanoylamino)phenoxy]acetic acid
CID 119224688
3-[3-[4-(propan-2-ylamino)butanoylamino]phenyl]propanoic acid
CID 115339859
2-[3-[[2-(4-methylpentanoylamino)acetyl]amino]phenoxy]acetic acid
CID 119224874
N-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide
CID 60927655
methyl 2-[3-[4-(methylamino)butanoylamino]phenoxy]acetate
CID 119713738
N-[3-(methoxymethyl)phenyl]-4-(propan-2-ylamino)butanamide
CID 54927883
2-[3-(2-methylbutanoylamino)phenoxy]acetic acid
CID 17342096
6-(3-ethoxyanilino)-6-oxohexanoic acid
CID 54866810
5-oxo-5-(3-propan-2-yloxyanilino)pentanoic acid
CID 17154732
N-[4-(2-amino-2-oxoethoxy)phenyl]-4-(propan-2-ylamino)butanamide
CID 60849921
ethyl 3-[4-(propan-2-ylamino)butanoylamino]benzoate
CID 61260963

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(propan-2-ylamino)butanoylamino]phenoxy]acetic acid?
The IUPAC name of 2-[3-[4-(propan-2-ylamino)butanoylamino]phenoxy]acetic acid (CID 63771165) is 2-[3-[4-(propan-2-ylamino)butanoylamino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[4-(propan-2-ylamino)butanoylamino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[4-(propan-2-ylamino)butanoylamino]phenoxy]acetic acid is CC(C)NCCCC(=O)Nc1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[4-(propan-2-ylamino)butanoylamino]phenoxy]acetic acid?
The InChIKey is NZPYLLHOGMLAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11(2)16-8-4-7-14(18)17-12-5-3-6-13(9-12)21-10-15(19)20/h3,5-6,9,11,16H,4,7-8,10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[3-[4-(propan-2-ylamino)butanoylamino]phenoxy]acetic acid?
2-[3-[4-(propan-2-ylamino)butanoylamino]phenoxy]acetic acid has a molecular weight of 294.35 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(propan-2-ylamino)butanoylamino]phenoxy]acetic acid is sourced from PubChem (CID 63771165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).