2-[3-(3,5-dimethylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid

C16H23NO4 — CID 62818293

IUPAC2-[3-(3,5-dimethylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCc1cc(C)cc(OCCC(=O)N(C)C(C)(C)C(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-11-8-12(2)10-13(9-11)21-7-6-14(18)17(5)16(3,4)15(19)20/h8-10H,6-7H2,1-5H3,(H,19,20)
InChIKeyJRXPFZQXFONXEL-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.39
Rot. Bonds6

About 2-[3-(3,5-dimethylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid

2-[3-(3,5-dimethylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 62818293) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid
PubChem CID62818293
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[3-(3,5-dimethylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid
SMILESCc1cc(C)cc(OCCC(=O)N(C)C(C)(C)C(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-11-8-12(2)10-13(9-11)21-7-6-14(18)17(5)16(3,4)15(19)20/h8-10H,6-7H2,1-5H3,(H,19,20)
InChIKeyJRXPFZQXFONXEL-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-[methyl-[3-(3-methylphenoxy)propanoyl]amino]propanoic acid
CID 62819149
2-[3-(3-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid
CID 62817951
3-(3,5-dimethylphenoxy)-N,N-diethylpropanamide
CID 60731406
2-[3-(3,5-dimethylphenoxy)propyl-ethylamino]-2-methylpropanoic acid
CID 62821867
3-(3,5-dimethylphenoxy)-N,N-di(propan-2-yl)propanamide
CID 56530010
N-tert-butyl-3-(3,5-dimethylphenoxy)propanamide
CID 60731427
3-[tert-butyl-[2-(3,5-dimethylphenoxy)ethyl]amino]propanoic acid
CID 60833997
1,3-dimethyl-5-(3-methylbut-3-enoxy)benzene
CID 114477410
N-(1-amino-2-methylpropan-2-yl)-3-(3,5-dimethylphenoxy)propanamide
CID 110834140
3-(3,5-dimethylphenoxy)propanehydrazide
CID 43244782
3-(3,5-dimethylphenoxy)-N-methyl-N-piperidin-4-ylpropanamide
CID 119443487
2-amino-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide
CID 54869826

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-(3,5-dimethylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid (CID 62818293) is 2-[3-(3,5-dimethylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(3,5-dimethylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(3,5-dimethylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid is Cc1cc(C)cc(OCCC(=O)N(C)C(C)(C)C(=O)O)c1.
What is the InChIKey of 2-[3-(3,5-dimethylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is JRXPFZQXFONXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11-8-12(2)10-13(9-11)21-7-6-14(18)17(5)16(3,4)15(19)20/h8-10H,6-7H2,1-5H3,(H,19,20).
What are the key properties of 2-[3-(3,5-dimethylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid?
2-[3-(3,5-dimethylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylphenoxy)propanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62818293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).