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

C20H33NO3 — CID 10308738

IUPAC3-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid
SMILESCCCCCCCCCc1ccc(CNCC(O)CC(=O)O)cc1
InChIInChI=1S/C20H33NO3/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)15-21-16-19(22)14-20(23)24/h10-13,19,21-22H,2-9,14-16H2,1H3,(H,23,24)
InChIKeyRNDCUJZLFBWJHF-UHFFFAOYSA-N
MW335.49 g/mol
LogP3.90
Rot. Bonds14

About 3-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid

3-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid (PubChem CID 10308738) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is 3-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid
PubChem CID10308738
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name3-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid
SMILESCCCCCCCCCc1ccc(CNCC(O)CC(=O)O)cc1
InChIInChI=1S/C20H33NO3/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)15-21-16-19(22)14-20(23)24/h10-13,19,21-22H,2-9,14-16H2,1H3,(H,23,24)
InChIKeyRNDCUJZLFBWJHF-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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid?
The IUPAC name of 3-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid (CID 10308738) is 3-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid is CCCCCCCCCc1ccc(CNCC(O)CC(=O)O)cc1.
What is the InChIKey of 3-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid?
The InChIKey is RNDCUJZLFBWJHF-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)15-21-16-19(22)14-20(23)24/h10-13,19,21-22H,2-9,14-16H2,1H3,(H,23,24).
What are the key properties of 3-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid?
3-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 3-hydroxy-4-[(4-nonylphenyl)methylamino]butanoic acid is sourced from PubChem (CID 10308738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).