2-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid

C20H33NO3 — CID 10125862

IUPAC2-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid
SMILESCCCCCCCCCc1ccc(CNCCC(O)C(=O)O)cc1
InChIInChI=1S/C20H33NO3/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)16-21-15-14-19(22)20(23)24/h10-13,19,21-22H,2-9,14-16H2,1H3,(H,23,24)
InChIKeyWMLSDMINRWPYKX-UHFFFAOYSA-N
MW335.49 g/mol
LogP3.90
Rot. Bonds14

About 2-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid

2-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid (PubChem CID 10125862) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is 2-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid
PubChem CID10125862
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name2-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid
SMILESCCCCCCCCCc1ccc(CNCCC(O)C(=O)O)cc1
InChIInChI=1S/C20H33NO3/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)16-21-15-14-19(22)20(23)24/h10-13,19,21-22H,2-9,14-16H2,1H3,(H,23,24)
InChIKeyWMLSDMINRWPYKX-UHFFFAOYSA-N
XLogP3.90
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.90
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

3-Fluoro-4-(4-nonyl-benzylamino)-butyric acid
CID 10125882
2,2-Difluoro-4-(4-nonyl-benzylamino)-butyric acid
CID 10193676
4-(4-Nonyl-benzylamino)-butyric acid
CID 10236683
3-Hydroxy-4-(4-nonyl-benzylamino)-butyric acid
CID 10308738
4-[(4-Octylphenyl)methylamino]butanoic acid
CID 137638716
methyl 4-[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]butanoate
CID 25003230
4-[1-(3-Fluoro-4-methylphenyl)ethylamino]-3-hydroxybutanoic acid
CID 103256974
4-[1-(3-Fluoro-4-methylphenyl)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 107840524
(2S)-4-[1-(3-fluoro-4-methylphenyl)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 107840525
4-{[(4-Tert-butylphenyl)methyl]amino}butanoic acid
CID 16770044
Methyl 2-[2-(benzylamino)ethyl]-3-hydroxybutanoate
CID 117071095
4-(Benzylamino)-2-hydroxy-4-oxobutanoic acid
CID 274165

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid?
The IUPAC name of 2-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid (CID 10125862) is 2-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid.
What is the SMILES notation for 2-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid?
The canonical SMILES for 2-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid is CCCCCCCCCc1ccc(CNCCC(O)C(=O)O)cc1.
What is the InChIKey of 2-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid?
The InChIKey is WMLSDMINRWPYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)16-21-15-14-19(22)20(23)24/h10-13,19,21-22H,2-9,14-16H2,1H3,(H,23,24).
What are the key properties of 2-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid?
2-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid has a molecular weight of 335.49 g/mol, XLogP of 3.90, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid is sourced from PubChem (CID 10125862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).