[(2S)-2-amino-2-(hydroxymethyl)-3-(4-octylphenyl)propyl] dihydrogen phosphate

C18H32NO5P — CID 25220888

IUPAC[(2S)-2-amino-2-(hydroxymethyl)-3-(4-octylphenyl)propyl] dihydrogen phosphate
SMILESCCCCCCCCc1ccc(C[C@](N)(CO)COP(=O)(O)O)cc1
InChIInChI=1S/C18H32NO5P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-18(19,14-20)15-24-25(21,22)23/h9-12,20H,2-8,13-15,19H2,1H3,(H2,21,22,23)/t18-/m0/s1
InChIKeyRASFIZFJJXYQFE-SFHVURJKSA-N
MW373.43 g/mol
LogP2.93
Rot. Bonds13

About [(2S)-2-amino-2-(hydroxymethyl)-3-(4-octylphenyl)propyl] dihydrogen phosphate

[(2S)-2-amino-2-(hydroxymethyl)-3-(4-octylphenyl)propyl] dihydrogen phosphate (PubChem CID 25220888) has the molecular formula C18H32NO5P and a molecular weight of 373.43 g/mol. Its IUPAC name is [(2S)-2-amino-2-(hydroxymethyl)-3-(4-octylphenyl)propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-2-(hydroxymethyl)-3-(4-octylphenyl)propyl] dihydrogen phosphate
PubChem CID25220888
Molecular FormulaC18H32NO5P
Molecular Weight373.43 g/mol
Exact Mass373.20
IUPAC Name[(2S)-2-amino-2-(hydroxymethyl)-3-(4-octylphenyl)propyl] dihydrogen phosphate
SMILESCCCCCCCCc1ccc(C[C@](N)(CO)COP(=O)(O)O)cc1
InChIInChI=1S/C18H32NO5P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-18(19,14-20)15-24-25(21,22)23/h9-12,20H,2-8,13-15,19H2,1H3,(H2,21,22,23)/t18-/m0/s1
InChIKeyRASFIZFJJXYQFE-SFHVURJKSA-N
XLogP2.93
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-2-amino-2-(hydroxymethyl)-3-(4-octylphenyl)propyl] dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-(hydroxymethyl)-3-(4-octylphenyl)propyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-2-(hydroxymethyl)-3-(4-octylphenyl)propyl] dihydrogen phosphate (CID 25220888) is [(2S)-2-amino-2-(hydroxymethyl)-3-(4-octylphenyl)propyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-2-(hydroxymethyl)-3-(4-octylphenyl)propyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-2-(hydroxymethyl)-3-(4-octylphenyl)propyl] dihydrogen phosphate is CCCCCCCCc1ccc(C[C@](N)(CO)COP(=O)(O)O)cc1.
What is the InChIKey of [(2S)-2-amino-2-(hydroxymethyl)-3-(4-octylphenyl)propyl] dihydrogen phosphate?
The InChIKey is RASFIZFJJXYQFE-SFHVURJKSA-N. The full InChI is InChI=1S/C18H32NO5P/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-18(19,14-20)15-24-25(21,22)23/h9-12,20H,2-8,13-15,19H2,1H3,(H2,21,22,23)/t18-/m0/s1.
What are the key properties of [(2S)-2-amino-2-(hydroxymethyl)-3-(4-octylphenyl)propyl] dihydrogen phosphate?
[(2S)-2-amino-2-(hydroxymethyl)-3-(4-octylphenyl)propyl] dihydrogen phosphate has a molecular weight of 373.43 g/mol, XLogP of 2.93, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-2-(hydroxymethyl)-3-(4-octylphenyl)propyl] dihydrogen phosphate is sourced from PubChem (CID 25220888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).