4-hydroxy-3-(prop-2-enylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid

C17H25NO3 — CID 82349217

IUPAC4-hydroxy-3-(prop-2-enylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid
SMILESC=CCNC(CC(=O)O)C(O)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C17H25NO3/c1-6-7-18-14(9-15(19)20)17(21)16-12(4)10(2)8-11(3)13(16)5/h6,8,14,17-18,21H,1,7,9H2,2-5H3,(H,19,20)
InChIKeyMMKHHHGTYWLXJJ-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.57
Rot. Bonds7

About 4-hydroxy-3-(prop-2-enylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid

4-hydroxy-3-(prop-2-enylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid (PubChem CID 82349217) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-hydroxy-3-(prop-2-enylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-3-(prop-2-enylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid
PubChem CID82349217
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-hydroxy-3-(prop-2-enylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid
SMILESC=CCNC(CC(=O)O)C(O)c1c(C)c(C)cc(C)c1C
InChIInChI=1S/C17H25NO3/c1-6-7-18-14(9-15(19)20)17(21)16-12(4)10(2)8-11(3)13(16)5/h6,8,14,17-18,21H,1,7,9H2,2-5H3,(H,19,20)
InChIKeyMMKHHHGTYWLXJJ-UHFFFAOYSA-N
XLogP2.57
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-hydroxy-3-(prop-2-enylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic 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

4-hydroxy-3-(propan-2-ylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid
CID 82349215
4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid
CID 82348964
4-hydroxy-4-(4-methoxy-2-methylphenyl)-3-(prop-2-enylamino)butanoic acid
CID 82349829
4-(3,4-difluorophenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid
CID 82349465
3-[[1-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-2-yl]amino]propanoic acid
CID 82315680
4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid
CID 82322333
4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(prop-2-enylamino)butanoic acid
CID 82348540
methyl 4-hydroxy-4-(2-methoxy-5-methylphenyl)-3-(prop-2-enylamino)butanoate
CID 82348223
4-oxo-3-(prop-2-enylamino)pentanoic acid
CID 82322653
4-(4-methylphenyl)-3-(prop-2-enylamino)butanoic acid
CID 82350432
methyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate
CID 82347684
(2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid
CID 7592075

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(prop-2-enylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid?
The IUPAC name of 4-hydroxy-3-(prop-2-enylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid (CID 82349217) is 4-hydroxy-3-(prop-2-enylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid.
What is the SMILES notation for 4-hydroxy-3-(prop-2-enylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid?
The canonical SMILES for 4-hydroxy-3-(prop-2-enylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid is C=CCNC(CC(=O)O)C(O)c1c(C)c(C)cc(C)c1C.
What is the InChIKey of 4-hydroxy-3-(prop-2-enylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid?
The InChIKey is MMKHHHGTYWLXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-6-7-18-14(9-15(19)20)17(21)16-12(4)10(2)8-11(3)13(16)5/h6,8,14,17-18,21H,1,7,9H2,2-5H3,(H,19,20).
What are the key properties of 4-hydroxy-3-(prop-2-enylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid?
4-hydroxy-3-(prop-2-enylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(prop-2-enylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid is sourced from PubChem (CID 82349217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).