2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid

C16H23NO3 — CID 120688095

IUPAC2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid
SMILESCC(C(=O)NCC(C(=O)O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C16H23NO3/c1-11(16(2,3)4)14(18)17-10-13(15(19)20)12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyMEZAUWHQNXIGAZ-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.65
Rot. Bonds5

About 2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid

2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid (PubChem CID 120688095) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid
PubChem CID120688095
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid
SMILESCC(C(=O)NCC(C(=O)O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C16H23NO3/c1-11(16(2,3)4)14(18)17-10-13(15(19)20)12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyMEZAUWHQNXIGAZ-UHFFFAOYSA-N
XLogP2.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methylpentanoylamino)-2-phenylpropanoic acid
CID 62883511
3-(2,2-dimethylpropylcarbamoylamino)-2-phenylpropanoic acid
CID 62878856
(2R)-3-[[(2S)-2-methoxy-2-phenylacetyl]amino]-2-phenylpropanoic acid
CID 124724861
3-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]-2-phenylpropanoic acid
CID 119255010
2-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119254594
3-[(2-amino-2-methylbutanoyl)amino]-2-phenylpropanoic acid
CID 79810888
3-[(3-methyl-3-phenylbutanoyl)amino]-2-phenylpropanoic acid
CID 119255037
2-[[(3-amino-2-phenylpropanoyl)amino]methyl]-3-methylbutanoic acid
CID 65224383
3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid
CID 120528828
3-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-phenylpropanoic acid
CID 62878325
2-phenyl-3-[[(1R)-1-phenylethyl]amino]propanoic acid
CID 78996615
3-[(2-hydroxy-2-methylpropyl)amino]-2-phenylpropanoic acid
CID 65107456

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid?
The IUPAC name of 2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid (CID 120688095) is 2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid.
What is the SMILES notation for 2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid?
The canonical SMILES for 2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid is CC(C(=O)NCC(C(=O)O)c1ccccc1)C(C)(C)C.
What is the InChIKey of 2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid?
The InChIKey is MEZAUWHQNXIGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(16(2,3)4)14(18)17-10-13(15(19)20)12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid?
2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(2,3,3-trimethylbutanoylamino)propanoic acid is sourced from PubChem (CID 120688095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).