4-hydroxy-3-(propan-2-ylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid

C17H27NO3 — CID 82349215

IUPAC4-hydroxy-3-(propan-2-ylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid
SMILESCc1cc(C)c(C)c(C(O)C(CC(=O)O)NC(C)C)c1C
InChIInChI=1S/C17H27NO3/c1-9(2)18-14(8-15(19)20)17(21)16-12(5)10(3)7-11(4)13(16)6/h7,9,14,17-18,21H,8H2,1-6H3,(H,19,20)
InChIKeyYLBCLEKUDMFQJE-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.79
Rot. Bonds6

About 4-hydroxy-3-(propan-2-ylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid

4-hydroxy-3-(propan-2-ylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid (PubChem CID 82349215) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-hydroxy-3-(propan-2-ylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-3-(propan-2-ylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid
PubChem CID82349215
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name4-hydroxy-3-(propan-2-ylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid
SMILESCc1cc(C)c(C)c(C(O)C(CC(=O)O)NC(C)C)c1C
InChIInChI=1S/C17H27NO3/c1-9(2)18-14(8-15(19)20)17(21)16-12(5)10(3)7-11(4)13(16)6/h7,9,14,17-18,21H,8H2,1-6H3,(H,19,20)
InChIKeyYLBCLEKUDMFQJE-UHFFFAOYSA-N
XLogP2.79
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-3-(prop-2-enylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid
CID 82349217
3-[[1-hydroxy-1-(2,3,5,6-tetramethylphenyl)propan-2-yl]amino]propanoic acid
CID 82315680
4-(2-ethoxy-5-methylphenyl)-4-hydroxy-3-(propan-2-ylamino)butanoic acid
CID 82349047
2-(butan-2-ylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-ol
CID 82315664
3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid
CID 115219701
3-methyl-5-oxo-5-(2,3,5,6-tetramethylphenyl)pentanoic acid
CID 24727227
1-(4-methoxy-2,6-dimethylphenyl)-2-(propan-2-ylamino)butan-1-ol
CID 82315890
4-(2,5-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid
CID 82349563
4-(2,4-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid
CID 82349733
3-chloro-1-(2,3,5,6-tetramethylphenyl)propane-1,2-diol
CID 171863166
3-amino-4-(2,3,5,6-tetramethylanilino)butanoic acid
CID 115241453
4-(dimethylamino)-4-(2,3,5,6-tetramethylphenyl)butan-2-one
CID 116910513

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(propan-2-ylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid?
The IUPAC name of 4-hydroxy-3-(propan-2-ylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid (CID 82349215) is 4-hydroxy-3-(propan-2-ylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid.
What is the SMILES notation for 4-hydroxy-3-(propan-2-ylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid?
The canonical SMILES for 4-hydroxy-3-(propan-2-ylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid is Cc1cc(C)c(C)c(C(O)C(CC(=O)O)NC(C)C)c1C.
What is the InChIKey of 4-hydroxy-3-(propan-2-ylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid?
The InChIKey is YLBCLEKUDMFQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-9(2)18-14(8-15(19)20)17(21)16-12(5)10(3)7-11(4)13(16)6/h7,9,14,17-18,21H,8H2,1-6H3,(H,19,20).
What are the key properties of 4-hydroxy-3-(propan-2-ylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid?
4-hydroxy-3-(propan-2-ylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid has a molecular weight of 293.41 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(propan-2-ylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid is sourced from PubChem (CID 82349215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).