2-[4-[2-(2,3-dimethylpentanoylamino)ethyl]phenoxy]acetic acid

C17H25NO4 — CID 120529051

IUPAC2-[4-[2-(2,3-dimethylpentanoylamino)ethyl]phenoxy]acetic acid
SMILESCCC(C)C(C)C(=O)NCCc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-4-12(2)13(3)17(21)18-10-9-14-5-7-15(8-6-14)22-11-16(19)20/h5-8,12-13H,4,9-11H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyGIRNZJXLXCVFRC-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.49
Rot. Bonds9

About 2-[4-[2-(2,3-dimethylpentanoylamino)ethyl]phenoxy]acetic acid

2-[4-[2-(2,3-dimethylpentanoylamino)ethyl]phenoxy]acetic acid (PubChem CID 120529051) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dimethylpentanoylamino)ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(2,3-dimethylpentanoylamino)ethyl]phenoxy]acetic acid
PubChem CID120529051
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-[4-[2-(2,3-dimethylpentanoylamino)ethyl]phenoxy]acetic acid
SMILESCCC(C)C(C)C(=O)NCCc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-4-12(2)13(3)17(21)18-10-9-14-5-7-15(8-6-14)22-11-16(19)20/h5-8,12-13H,4,9-11H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyGIRNZJXLXCVFRC-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid
CID 120529071
2-[4-[2-(methylamino)ethyl]phenoxy]acetic acid
CID 22961946
2-[4-[2-[(3-cyclopentyl-2-methylpropanoyl)amino]ethyl]phenoxy]acetic acid
CID 119255457
2-[4-[2-[2-(2-fluorophenoxy)butanoylamino]ethyl]phenoxy]acetic acid
CID 119255707
2-[4-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]phenoxy]acetic acid
CID 119255722
2-[4-[2-(3-methoxypropanoylamino)ethyl]phenoxy]acetic acid
CID 119255509
2-[4-[2-[2-(furan-3-carbonylamino)propanoylamino]ethyl]phenoxy]acetic acid
CID 119255513
2-[4-[2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]ethyl]phenoxy]acetic acid
CID 120529025
2-methyl-N-[2-(4-phenoxyphenyl)ethyl]butanamide
CID 126657315
2-[4-(2-ethylbutyl)phenoxy]acetic acid
CID 70838941
2-[4-[2-(prop-2-enoxycarbonylamino)ethyl]phenoxy]acetic acid
CID 22160443
2-[4-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]phenoxy]acetic acid
CID 119255572

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3-dimethylpentanoylamino)ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(2,3-dimethylpentanoylamino)ethyl]phenoxy]acetic acid (CID 120529051) is 2-[4-[2-(2,3-dimethylpentanoylamino)ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(2,3-dimethylpentanoylamino)ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(2,3-dimethylpentanoylamino)ethyl]phenoxy]acetic acid is CCC(C)C(C)C(=O)NCCc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-(2,3-dimethylpentanoylamino)ethyl]phenoxy]acetic acid?
The InChIKey is GIRNZJXLXCVFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-4-12(2)13(3)17(21)18-10-9-14-5-7-15(8-6-14)22-11-16(19)20/h5-8,12-13H,4,9-11H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 2-[4-[2-(2,3-dimethylpentanoylamino)ethyl]phenoxy]acetic acid?
2-[4-[2-(2,3-dimethylpentanoylamino)ethyl]phenoxy]acetic acid has a molecular weight of 307.39 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,3-dimethylpentanoylamino)ethyl]phenoxy]acetic acid is sourced from PubChem (CID 120529051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).