3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid

C16H23NO4 — CID 9157836

IUPAC3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid
SMILESCc1ccc(OCC(=O)NCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C16H23NO4/c1-11-5-6-13(12(9-11)16(2,3)4)21-10-14(18)17-8-7-15(19)20/h5-6,9H,7-8,10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyLHBSKXOZADHKLT-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.26
Rot. Bonds6

About 3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid

3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid (PubChem CID 9157836) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid
PubChem CID9157836
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid
SMILESCc1ccc(OCC(=O)NCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C16H23NO4/c1-11-5-6-13(12(9-11)16(2,3)4)21-10-14(18)17-8-7-15(19)20/h5-6,9H,7-8,10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyLHBSKXOZADHKLT-UHFFFAOYSA-N
XLogP2.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(2-tert-butyl-4-ethylphenoxy)acetyl]amino]propanoic acid
CID 9157815
N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2-phenoxyacetamide
CID 108541189
N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-3,5-dihydroxybenzamide
CID 108541208
2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 108572463
N-[2-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]ethyl]-2,3,4-trifluorobenzamide
CID 108541196
N-benzhydryl-2-(2-tert-butyl-4-methylphenoxy)acetamide
CID 19169265
6-[(2-tert-butyl-4-methylphenoxy)methylcarbamoylamino]hexanoic acid
CID 108877547
2-(2,4-ditert-butylphenoxy)-N-[8-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]octyl]acetamide
CID 17233420
2-(2-tert-butyl-4-methylphenoxy)-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]acetamide
CID 108572464
6-[[2-(2-tert-butylphenoxy)acetyl]amino]hexanoic acid
CID 53263967
3-[[2-(2,4-difluorophenoxy)acetyl]amino]propanoic acid
CID 43170635
2-(2,4-ditert-butylphenoxy)-N-(3-hydroxypropyl)acetamide
CID 78821540

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid (CID 9157836) is 3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid is Cc1ccc(OCC(=O)NCCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid?
The InChIKey is LHBSKXOZADHKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11-5-6-13(12(9-11)16(2,3)4)21-10-14(18)17-8-7-15(19)20/h5-6,9H,7-8,10H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid?
3-[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]propanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.26, 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-butyl-4-methylphenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 9157836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).