2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid

C16H23NO4 — CID 119208995

IUPAC2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid
SMILESCC(C)c1ccc(OCCC(=O)N(C)C(C)C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-11(2)13-5-7-14(8-6-13)21-10-9-15(18)17(4)12(3)16(19)20/h5-8,11-12H,9-10H2,1-4H3,(H,19,20)
InChIKeyPUWUCKFQGDZWFD-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.51
Rot. Bonds7

About 2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid

2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid (PubChem CID 119208995) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid
PubChem CID119208995
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid
SMILESCC(C)c1ccc(OCCC(=O)N(C)C(C)C(=O)O)cc1
InChIInChI=1S/C16H23NO4/c1-11(2)13-5-7-14(8-6-13)21-10-9-15(18)17(4)12(3)16(19)20/h5-8,11-12H,9-10H2,1-4H3,(H,19,20)
InChIKeyPUWUCKFQGDZWFD-UHFFFAOYSA-N
XLogP2.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl(3-phenoxypropanoyl)amino]propanoic acid
CID 62626003
2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid
CID 119358763
N-methyl-3-(4-propan-2-ylphenoxy)propanehydrazide
CID 116820440
N-(1-aminopropan-2-yl)-N-methyl-3-(4-propan-2-ylphenoxy)propanamide;hydrochloride
CID 119582078
2-[4-(4-fluorophenoxy)butanoyl-methylamino]propanoic acid
CID 62628008
2-[4-(4-bromophenoxy)butanoyl-methylamino]propanoic acid
CID 62626731
3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid
CID 119358257
N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-phenoxypropanamide
CID 75869937
2-[methyl-[2-(4-methylphenoxy)acetyl]amino]propanoic acid
CID 62626374
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-propan-2-ylphenoxy)propanamide
CID 43291261
3-(4-aminophenoxy)-N-methyl-N-(3-methylbutan-2-yl)propanamide
CID 61093094

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid (CID 119208995) is 2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid is CC(C)c1ccc(OCCC(=O)N(C)C(C)C(=O)O)cc1.
What is the InChIKey of 2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid?
The InChIKey is PUWUCKFQGDZWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(2)13-5-7-14(8-6-13)21-10-9-15(18)17(4)12(3)16(19)20/h5-8,11-12H,9-10H2,1-4H3,(H,19,20).
What are the key properties of 2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid?
2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid is sourced from PubChem (CID 119208995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).