4-[(2,6-dimethyl-4-nonylphenyl)methylamino]-3-hydroxybutanoic acid

C22H37NO3 — CID 59994992

IUPAC4-[(2,6-dimethyl-4-nonylphenyl)methylamino]-3-hydroxybutanoic acid
SMILESCCCCCCCCCc1cc(C)c(CNCC(O)CC(=O)O)c(C)c1
InChIInChI=1S/C22H37NO3/c1-4-5-6-7-8-9-10-11-19-12-17(2)21(18(3)13-19)16-23-15-20(24)14-22(25)26/h12-13,20,23-24H,4-11,14-16H2,1-3H3,(H,25,26)
InChIKeyVSKDFXNGVGQIPV-UHFFFAOYSA-N
MW363.54 g/mol
LogP4.52
Rot. Bonds14

About 4-[(2,6-dimethyl-4-nonylphenyl)methylamino]-3-hydroxybutanoic acid

4-[(2,6-dimethyl-4-nonylphenyl)methylamino]-3-hydroxybutanoic acid (PubChem CID 59994992) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is 4-[(2,6-dimethyl-4-nonylphenyl)methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(2,6-dimethyl-4-nonylphenyl)methylamino]-3-hydroxybutanoic acid
PubChem CID59994992
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Name4-[(2,6-dimethyl-4-nonylphenyl)methylamino]-3-hydroxybutanoic acid
SMILESCCCCCCCCCc1cc(C)c(CNCC(O)CC(=O)O)c(C)c1
InChIInChI=1S/C22H37NO3/c1-4-5-6-7-8-9-10-11-19-12-17(2)21(18(3)13-19)16-23-15-20(24)14-22(25)26/h12-13,20,23-24H,4-11,14-16H2,1-3H3,(H,25,26)
InChIKeyVSKDFXNGVGQIPV-UHFFFAOYSA-N
XLogP4.52
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.54
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Hydroxy-4-(4-nonyl-benzylamino)-butyric acid
CID 10125862
4-(4-Nonyl-benzylamino)-butyric acid
CID 10236683
3-Hydroxy-4-(4-nonyl-benzylamino)-butyric acid
CID 10308738
(2R)-3-hydroxy-2-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
CID 138632273
(2R)-3-hydroxy-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
CID 138632886
(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
CID 147007724
3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]propanoic acid
CID 149701797
3-Hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 138632550
3-Hydroxy-2-methyl-2-[[3-propan-2-yl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 139572674
Ethane;3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 145435864
(2R)-3-hydroxy-2-methyl-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 155159626
(2S)-3-hydroxy-2-[[3-methyl-4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 155160262

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethyl-4-nonylphenyl)methylamino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[(2,6-dimethyl-4-nonylphenyl)methylamino]-3-hydroxybutanoic acid (CID 59994992) is 4-[(2,6-dimethyl-4-nonylphenyl)methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[(2,6-dimethyl-4-nonylphenyl)methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[(2,6-dimethyl-4-nonylphenyl)methylamino]-3-hydroxybutanoic acid is CCCCCCCCCc1cc(C)c(CNCC(O)CC(=O)O)c(C)c1.
What is the InChIKey of 4-[(2,6-dimethyl-4-nonylphenyl)methylamino]-3-hydroxybutanoic acid?
The InChIKey is VSKDFXNGVGQIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO3/c1-4-5-6-7-8-9-10-11-19-12-17(2)21(18(3)13-19)16-23-15-20(24)14-22(25)26/h12-13,20,23-24H,4-11,14-16H2,1-3H3,(H,25,26).
What are the key properties of 4-[(2,6-dimethyl-4-nonylphenyl)methylamino]-3-hydroxybutanoic acid?
4-[(2,6-dimethyl-4-nonylphenyl)methylamino]-3-hydroxybutanoic acid has a molecular weight of 363.54 g/mol, XLogP of 4.52, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethyl-4-nonylphenyl)methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 59994992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).