2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butanoic acid

C19H31NO3 — CID 10591879

IUPAC2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butanoic acid
SMILESCCCCCCCCc1ccc(CCC(N)(CO)C(=O)O)cc1
InChIInChI=1S/C19H31NO3/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-19(20,15-21)18(22)23/h9-12,21H,2-8,13-15,20H2,1H3,(H,22,23)
InChIKeyTVWGFFRIQKHMCB-UHFFFAOYSA-N
MW321.46 g/mol
LogP3.30
Rot. Bonds12

About 2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butanoic acid

2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butanoic acid (PubChem CID 10591879) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butanoic acid.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butanoic acid
PubChem CID10591879
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butanoic acid
SMILESCCCCCCCCc1ccc(CCC(N)(CO)C(=O)O)cc1
InChIInChI=1S/C19H31NO3/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-19(20,15-21)18(22)23/h9-12,21H,2-8,13-15,20H2,1H3,(H,22,23)
InChIKeyTVWGFFRIQKHMCB-UHFFFAOYSA-N
XLogP3.30
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.30
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 2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butanoic acid?
The IUPAC name of 2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butanoic acid (CID 10591879) is 2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butanoic acid.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butanoic acid?
The canonical SMILES for 2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butanoic acid is CCCCCCCCc1ccc(CCC(N)(CO)C(=O)O)cc1.
What is the InChIKey of 2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butanoic acid?
The InChIKey is TVWGFFRIQKHMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-19(20,15-21)18(22)23/h9-12,21H,2-8,13-15,20H2,1H3,(H,22,23).
What are the key properties of 2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butanoic acid?
2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butanoic acid has a molecular weight of 321.46 g/mol, XLogP of 3.30, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butanoic acid is sourced from PubChem (CID 10591879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).