4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid

C14H21NO4 — CID 82347440

IUPAC4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid
SMILESCc1ccc(C(O)C(CC(=O)O)NCC(C)O)cc1
InChIInChI=1S/C14H21NO4/c1-9-3-5-11(6-4-9)14(19)12(7-13(17)18)15-8-10(2)16/h3-6,10,12,14-16,19H,7-8H2,1-2H3,(H,17,18)
InChIKeyOJEVJMBVJUKQPU-UHFFFAOYSA-N
MW267.32 g/mol
LogP0.84
Rot. Bonds7

About 4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid

4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid (PubChem CID 82347440) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid
PubChem CID82347440
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid
SMILESCc1ccc(C(O)C(CC(=O)O)NCC(C)O)cc1
InChIInChI=1S/C14H21NO4/c1-9-3-5-11(6-4-9)14(19)12(7-13(17)18)15-8-10(2)16/h3-6,10,12,14-16,19H,7-8H2,1-2H3,(H,17,18)
InChIKeyOJEVJMBVJUKQPU-UHFFFAOYSA-N
XLogP0.84
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 82347443
4-hydroxy-4-(4-methylphenyl)-3-(propylamino)butanoic acid
CID 82347436
3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid
CID 103246096
3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 82347449
4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid
CID 82347951
4-(1,3-benzodioxol-5-yl)-4-hydroxy-3-(2-methylpropylamino)butanoic acid
CID 82348765
4-[[1-hydroxy-1-(4-methylphenyl)butan-2-yl]amino]butanoic acid
CID 82312389
(2S)-1-[[(1R)-1-(4-methylphenyl)propyl]amino]propan-2-ol
CID 93081997
4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid
CID 82347220
3-methyl-4-(4-methylphenyl)pentanoic acid
CID 24973489
N-(2-hydroxypropyl)-2-(4-methylphenyl)propanamide
CID 144745101
3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid
CID 82347592

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid?
The IUPAC name of 4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid (CID 82347440) is 4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid.
What is the SMILES notation for 4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid?
The canonical SMILES for 4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid is Cc1ccc(C(O)C(CC(=O)O)NCC(C)O)cc1.
What is the InChIKey of 4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid?
The InChIKey is OJEVJMBVJUKQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-9-3-5-11(6-4-9)14(19)12(7-13(17)18)15-8-10(2)16/h3-6,10,12,14-16,19H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid?
4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid has a molecular weight of 267.32 g/mol, XLogP of 0.84, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid is sourced from PubChem (CID 82347440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).