2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;3-hydroxypyrrolidine-2,5-dione

C18H24N2O7 — CID 77293508

IUPAC2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;3-hydroxypyrrolidine-2,5-dione
SMILESCC(C)(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.O=C1CC(O)C(=O)N1
InChIInChI=1S/C14H19NO4.C4H5NO3/c1-14(2,3)13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9;6-2-1-3(7)5-4(2)8/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18);2,6H,1H2,(H,5,7,8)
InChIKeyAFZQIMCJSKQTBT-UHFFFAOYSA-N
MW380.40 g/mol
LogP-0.06
Rot. Bonds4

About 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;3-hydroxypyrrolidine-2,5-dione

2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;3-hydroxypyrrolidine-2,5-dione (PubChem CID 77293508) has the molecular formula C18H24N2O7 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;3-hydroxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;3-hydroxypyrrolidine-2,5-dione
PubChem CID77293508
Molecular FormulaC18H24N2O7
Molecular Weight380.40 g/mol
Exact Mass380.16
IUPAC Name2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;3-hydroxypyrrolidine-2,5-dione
SMILESCC(C)(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.O=C1CC(O)C(=O)N1
InChIInChI=1S/C14H19NO4.C4H5NO3/c1-14(2,3)13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9;6-2-1-3(7)5-4(2)8/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18);2,6H,1H2,(H,5,7,8)
InChIKeyAFZQIMCJSKQTBT-UHFFFAOYSA-N
XLogP-0.06
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;3-hydroxypyrrolidine-2,5-dione 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

2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 16770506
(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid
CID 104905669
(2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid
CID 70050979
ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 3372562
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
(2S)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 103929543
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
2-(cyclopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61187927
(2R)-2-[(3-fluoro-2,2-dimethylpropanoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 175805985
3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 175474758
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;3-hydroxypyrrolidine-2,5-dione?
The IUPAC name of 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;3-hydroxypyrrolidine-2,5-dione (CID 77293508) is 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;3-hydroxypyrrolidine-2,5-dione.
What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;3-hydroxypyrrolidine-2,5-dione?
The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;3-hydroxypyrrolidine-2,5-dione is CC(C)(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.O=C1CC(O)C(=O)N1.
What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;3-hydroxypyrrolidine-2,5-dione?
The InChIKey is AFZQIMCJSKQTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4.C4H5NO3/c1-14(2,3)13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9;6-2-1-3(7)5-4(2)8/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18);2,6H,1H2,(H,5,7,8).
What are the key properties of 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;3-hydroxypyrrolidine-2,5-dione?
2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;3-hydroxypyrrolidine-2,5-dione has a molecular weight of 380.40 g/mol, XLogP of -0.06, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;3-hydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 77293508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).