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

C16H23NO4 — CID 60826805

IUPAC3-[tert-butyl-[2-(2-methylphenoxy)acetyl]amino]propanoic acid
SMILESCc1ccccc1OCC(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C16H23NO4/c1-12-7-5-6-8-13(12)21-11-14(18)17(16(2,3)4)10-9-15(19)20/h5-8H,9-11H2,1-4H3,(H,19,20)
InChIKeyHPZLLYMPXYVDFM-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.48
Rot. Bonds6

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

3-[tert-butyl-[2-(2-methylphenoxy)acetyl]amino]propanoic acid (PubChem CID 60826805) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[tert-butyl-[2-(2-methylphenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[2-(2-methylphenoxy)acetyl]amino]propanoic acid
PubChem CID60826805
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[tert-butyl-[2-(2-methylphenoxy)acetyl]amino]propanoic acid
SMILESCc1ccccc1OCC(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C16H23NO4/c1-12-7-5-6-8-13(12)21-11-14(18)17(16(2,3)4)10-9-15(19)20/h5-8H,9-11H2,1-4H3,(H,19,20)
InChIKeyHPZLLYMPXYVDFM-UHFFFAOYSA-N
XLogP2.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[tert-butyl-[2-(2-chlorophenoxy)acetyl]amino]propanoic acid
CID 60826050
3-[[2-(2-methylphenoxy)acetyl]-(oxan-4-yl)amino]propanoic acid
CID 119212252
3-[tert-butyl-[2-(2-methoxyphenyl)acetyl]amino]propanoic acid
CID 60826322
2-[tert-butyl-[2-(2,5-dimethylphenoxy)acetyl]amino]acetic acid
CID 79265320
N-benzyl-N-tert-butyl-2-(2,4-dimethylphenoxy)acetamide
CID 891434
2-(2-methylphenoxy)-N'-[2-(2-phenylphenoxy)acetyl]acetohydrazide
CID 5089372
3-[[2-(2-tert-butylphenoxy)acetyl]-ethylamino]propanoic acid
CID 119191723
3-[tert-butyl(3-phenylsulfanylpropanoyl)amino]propanoic acid
CID 60826967
3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid
CID 60826033
N-(1-amino-2-methylpropan-2-yl)-2-(2-methylphenoxy)acetamide
CID 110834301
7-(2-methylphenoxy)heptanoic acid
CID 92930643
N-(cyclopropylmethyl)-N-methyl-2-(2-methylphenoxy)acetamide
CID 94158151

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[2-(2-methylphenoxy)acetyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[2-(2-methylphenoxy)acetyl]amino]propanoic acid (CID 60826805) is 3-[tert-butyl-[2-(2-methylphenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[2-(2-methylphenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[2-(2-methylphenoxy)acetyl]amino]propanoic acid is Cc1ccccc1OCC(=O)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl-[2-(2-methylphenoxy)acetyl]amino]propanoic acid?
The InChIKey is HPZLLYMPXYVDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12-7-5-6-8-13(12)21-11-14(18)17(16(2,3)4)10-9-15(19)20/h5-8H,9-11H2,1-4H3,(H,19,20).
What are the key properties of 3-[tert-butyl-[2-(2-methylphenoxy)acetyl]amino]propanoic acid?
3-[tert-butyl-[2-(2-methylphenoxy)acetyl]amino]propanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[2-(2-methylphenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 60826805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).