2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid

C15H21NO4 — CID 120688421

IUPAC2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid
SMILESCC(C)OCCCC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-11(2)20-8-4-7-14(17)16-13-6-3-5-12(9-13)10-15(18)19/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJPBUIXQGPLSMOD-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.46
Rot. Bonds8

About 2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid

2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid (PubChem CID 120688421) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid
PubChem CID120688421
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid
SMILESCC(C)OCCCC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-11(2)20-8-4-7-14(17)16-13-6-3-5-12(9-13)10-15(18)19/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJPBUIXQGPLSMOD-UHFFFAOYSA-N
XLogP2.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.46
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

2-[3-(hexanoylamino)phenyl]acetic acid
CID 65345952
2-[3-[[2-(2-propan-2-yloxyethylsulfonylamino)acetyl]amino]phenyl]acetic acid
CID 119352057
2-[3-[[5-(ethylamino)-5-oxopentanoyl]amino]phenyl]acetic acid
CID 119351665
2-[3-(2-butoxypropanoylamino)phenyl]acetic acid
CID 119351585
2-[3-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]phenyl]acetic acid
CID 119351782
2-[3-[(6-amino-4-methylhexanoyl)amino]phenyl]acetic acid
CID 65350517
2-[3-(3-phenylpropanoylamino)phenyl]acetic acid
CID 28759486
2-[3-(3-aminobutanoylamino)phenyl]acetic acid
CID 65349953
3-amino-N-[3-(propan-2-yloxymethyl)phenyl]propanamide
CID 119306277
2-[3-(2-but-3-enoxypropanoylamino)phenyl]acetic acid
CID 119351982
2-[3-[(4-amino-3-methylbutanoyl)amino]phenyl]acetic acid
CID 81080665
2-[3-[3-(2,2,2-trifluoroethoxy)propanoylamino]phenyl]acetic acid
CID 65346637

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid?
The IUPAC name of 2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid (CID 120688421) is 2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid?
The canonical SMILES for 2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid is CC(C)OCCCC(=O)Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid?
The InChIKey is JPBUIXQGPLSMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11(2)20-8-4-7-14(17)16-13-6-3-5-12(9-13)10-15(18)19/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid?
2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-propan-2-yloxybutanoylamino)phenyl]acetic acid is sourced from PubChem (CID 120688421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).