2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propanoylamino]propanoic acid

C17H25NO3 — CID 119250000

IUPAC2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propanoylamino]propanoic acid
SMILESCC(C)c1ccc(CCC(=O)NCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-12(2)14-8-5-13(6-9-14)7-10-15(19)18-11-17(3,4)16(20)21/h5-6,8-9,12H,7,10-11H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyUNAFEPHLYXDXQS-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.97
Rot. Bonds7

About 2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propanoylamino]propanoic acid

2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propanoylamino]propanoic acid (PubChem CID 119250000) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propanoylamino]propanoic acid
PubChem CID119250000
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propanoylamino]propanoic acid
SMILESCC(C)c1ccc(CCC(=O)NCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-12(2)14-8-5-13(6-9-14)7-10-15(19)18-11-17(3,4)16(20)21/h5-6,8-9,12H,7,10-11H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyUNAFEPHLYXDXQS-UHFFFAOYSA-N
XLogP2.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid
CID 115428681
N-methyl-3-(4-propan-2-ylphenyl)propanamide
CID 41455606
2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid
CID 81370076
2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid
CID 122127310
N-[2-(ethylamino)ethyl]-3-(4-propan-2-ylphenyl)propanamide
CID 119509353
3-[3-(4-propan-2-ylphenyl)propanoylamino]butanoic acid
CID 119221299
2,2-dimethyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoic acid
CID 119249808
3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]-2,2-dimethylpropanoic acid
CID 119249807
3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid
CID 81369144
N-(2,2-dimethylpropyl)-3-phenylpropanamide
CID 100801997
3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid
CID 82224317
N-[(4-methylsulfonylphenyl)methyl]-3-(4-propan-2-ylphenyl)propanamide
CID 60511799

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propanoylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propanoylamino]propanoic acid (CID 119250000) is 2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propanoylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propanoylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propanoylamino]propanoic acid is CC(C)c1ccc(CCC(=O)NCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propanoylamino]propanoic acid?
The InChIKey is UNAFEPHLYXDXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(2)14-8-5-13(6-9-14)7-10-15(19)18-11-17(3,4)16(20)21/h5-6,8-9,12H,7,10-11H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propanoylamino]propanoic acid?
2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propanoylamino]propanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propanoylamino]propanoic acid is sourced from PubChem (CID 119250000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).