3-[[2-(2-tert-butylphenoxy)acetyl]amino]propanoic acid

C15H21NO4 — CID 651399

IUPAC3-[[2-(2-tert-butylphenoxy)acetyl]amino]propanoic acid
SMILESCC(C)(C)c1ccccc1OCC(=O)NCCC(=O)O
InChIInChI=1S/C15H21NO4/c1-15(2,3)11-6-4-5-7-12(11)20-10-13(17)16-9-8-14(18)19/h4-7H,8-10H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyPYJDYJFWVHEJLE-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.95
Rot. Bonds6

About 3-[[2-(2-tert-butylphenoxy)acetyl]amino]propanoic acid

3-[[2-(2-tert-butylphenoxy)acetyl]amino]propanoic acid (PubChem CID 651399) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[[2-(2-tert-butylphenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-tert-butylphenoxy)acetyl]amino]propanoic acid
PubChem CID651399
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[[2-(2-tert-butylphenoxy)acetyl]amino]propanoic acid
SMILESCC(C)(C)c1ccccc1OCC(=O)NCCC(=O)O
InChIInChI=1S/C15H21NO4/c1-15(2,3)11-6-4-5-7-12(11)20-10-13(17)16-9-8-14(18)19/h4-7H,8-10H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyPYJDYJFWVHEJLE-UHFFFAOYSA-N
XLogP1.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-tert-butylphenoxy)acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(2-tert-butylphenoxy)acetyl]amino]propanoic acid (CID 651399) is 3-[[2-(2-tert-butylphenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-tert-butylphenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(2-tert-butylphenoxy)acetyl]amino]propanoic acid is CC(C)(C)c1ccccc1OCC(=O)NCCC(=O)O.
What is the InChIKey of 3-[[2-(2-tert-butylphenoxy)acetyl]amino]propanoic acid?
The InChIKey is PYJDYJFWVHEJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)11-6-4-5-7-12(11)20-10-13(17)16-9-8-14(18)19/h4-7H,8-10H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[2-(2-tert-butylphenoxy)acetyl]amino]propanoic acid?
3-[[2-(2-tert-butylphenoxy)acetyl]amino]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-tert-butylphenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 651399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).