[2-amino-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] dihydrogen phosphate

C22H30NO6P — CID 10181410

IUPAC[2-amino-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(C(=O)CCCCc2ccccc2)cc1)COP(=O)(O)O
InChIInChI=1S/C22H30NO6P/c23-22(16-24,17-29-30(26,27)28)15-14-19-10-12-20(13-11-19)21(25)9-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,10-13,24H,4-5,8-9,14-17,23H2,(H2,26,27,28)
InChIKeyXGJCXFMLNLXLFE-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.01
Rot. Bonds13

About [2-amino-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] dihydrogen phosphate

[2-amino-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] dihydrogen phosphate (PubChem CID 10181410) has the molecular formula C22H30NO6P and a molecular weight of 435.46 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] dihydrogen phosphate
PubChem CID10181410
Molecular FormulaC22H30NO6P
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name[2-amino-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(C(=O)CCCCc2ccccc2)cc1)COP(=O)(O)O
InChIInChI=1S/C22H30NO6P/c23-22(16-24,17-29-30(26,27)28)15-14-19-10-12-20(13-11-19)21(25)9-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,10-13,24H,4-5,8-9,14-17,23H2,(H2,26,27,28)
InChIKeyXGJCXFMLNLXLFE-UHFFFAOYSA-N
XLogP3.01
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] dihydrogen phosphate (CID 10181410) is [2-amino-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] dihydrogen phosphate is NC(CO)(CCc1ccc(C(=O)CCCCc2ccccc2)cc1)COP(=O)(O)O.
What is the InChIKey of [2-amino-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] dihydrogen phosphate?
The InChIKey is XGJCXFMLNLXLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30NO6P/c23-22(16-24,17-29-30(26,27)28)15-14-19-10-12-20(13-11-19)21(25)9-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,10-13,24H,4-5,8-9,14-17,23H2,(H2,26,27,28).
What are the key properties of [2-amino-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] dihydrogen phosphate?
[2-amino-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] dihydrogen phosphate has a molecular weight of 435.46 g/mol, XLogP of 3.01, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(hydroxymethyl)-4-[4-(5-phenylpentanoyl)phenyl]butyl] dihydrogen phosphate is sourced from PubChem (CID 10181410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).