[(2R)-2-amino-2-methyl-4-(4-octylphenyl)-4-oxobutyl] dihydrogen phosphate

C19H32NO5P — CID 58906701

IUPAC[(2R)-2-amino-2-methyl-4-(4-octylphenyl)-4-oxobutyl] dihydrogen phosphate
SMILESCCCCCCCCc1ccc(C(=O)C[C@@](C)(N)COP(=O)(O)O)cc1
InChIInChI=1S/C19H32NO5P/c1-3-4-5-6-7-8-9-16-10-12-17(13-11-16)18(21)14-19(2,20)15-25-26(22,23)24/h10-13H,3-9,14-15,20H2,1-2H3,(H2,22,23,24)/t19-/m1/s1
InChIKeySDDXVDOEJSSLST-LJQANCHMSA-N
MW385.44 g/mol
LogP3.99
Rot. Bonds13

About [(2R)-2-amino-2-methyl-4-(4-octylphenyl)-4-oxobutyl] dihydrogen phosphate

[(2R)-2-amino-2-methyl-4-(4-octylphenyl)-4-oxobutyl] dihydrogen phosphate (PubChem CID 58906701) has the molecular formula C19H32NO5P and a molecular weight of 385.44 g/mol. Its IUPAC name is [(2R)-2-amino-2-methyl-4-(4-octylphenyl)-4-oxobutyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-amino-2-methyl-4-(4-octylphenyl)-4-oxobutyl] dihydrogen phosphate
PubChem CID58906701
Molecular FormulaC19H32NO5P
Molecular Weight385.44 g/mol
Exact Mass385.20
IUPAC Name[(2R)-2-amino-2-methyl-4-(4-octylphenyl)-4-oxobutyl] dihydrogen phosphate
SMILESCCCCCCCCc1ccc(C(=O)C[C@@](C)(N)COP(=O)(O)O)cc1
InChIInChI=1S/C19H32NO5P/c1-3-4-5-6-7-8-9-16-10-12-17(13-11-16)18(21)14-19(2,20)15-25-26(22,23)24/h10-13H,3-9,14-15,20H2,1-2H3,(H2,22,23,24)/t19-/m1/s1
InChIKeySDDXVDOEJSSLST-LJQANCHMSA-N
XLogP3.99
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-2-amino-2-methyl-4-(4-octylphenyl)-4-oxobutyl] 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 [(2R)-2-amino-2-methyl-4-(4-octylphenyl)-4-oxobutyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-2-methyl-4-(4-octylphenyl)-4-oxobutyl] dihydrogen phosphate (CID 58906701) is [(2R)-2-amino-2-methyl-4-(4-octylphenyl)-4-oxobutyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-2-methyl-4-(4-octylphenyl)-4-oxobutyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-2-methyl-4-(4-octylphenyl)-4-oxobutyl] dihydrogen phosphate is CCCCCCCCc1ccc(C(=O)C[C@@](C)(N)COP(=O)(O)O)cc1.
What is the InChIKey of [(2R)-2-amino-2-methyl-4-(4-octylphenyl)-4-oxobutyl] dihydrogen phosphate?
The InChIKey is SDDXVDOEJSSLST-LJQANCHMSA-N. The full InChI is InChI=1S/C19H32NO5P/c1-3-4-5-6-7-8-9-16-10-12-17(13-11-16)18(21)14-19(2,20)15-25-26(22,23)24/h10-13H,3-9,14-15,20H2,1-2H3,(H2,22,23,24)/t19-/m1/s1.
What are the key properties of [(2R)-2-amino-2-methyl-4-(4-octylphenyl)-4-oxobutyl] dihydrogen phosphate?
[(2R)-2-amino-2-methyl-4-(4-octylphenyl)-4-oxobutyl] dihydrogen phosphate has a molecular weight of 385.44 g/mol, XLogP of 3.99, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-2-methyl-4-(4-octylphenyl)-4-oxobutyl] dihydrogen phosphate is sourced from PubChem (CID 58906701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).