[2-amino-2-(hydroxymethyl)-4-[4-(7-phenylheptanoyl)phenyl]butyl] dihydrogen phosphate

C24H34NO6P — CID 10226663

IUPAC[2-amino-2-(hydroxymethyl)-4-[4-(7-phenylheptanoyl)phenyl]butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(C(=O)CCCCCCc2ccccc2)cc1)COP(=O)(O)O
InChIInChI=1S/C24H34NO6P/c25-24(18-26,19-31-32(28,29)30)17-16-21-12-14-22(15-13-21)23(27)11-7-2-1-4-8-20-9-5-3-6-10-20/h3,5-6,9-10,12-15,26H,1-2,4,7-8,11,16-19,25H2,(H2,28,29,30)
InChIKeyHZRGEJWFLNYLGP-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.79
Rot. Bonds15

About [2-amino-2-(hydroxymethyl)-4-[4-(7-phenylheptanoyl)phenyl]butyl] dihydrogen phosphate

[2-amino-2-(hydroxymethyl)-4-[4-(7-phenylheptanoyl)phenyl]butyl] dihydrogen phosphate (PubChem CID 10226663) has the molecular formula C24H34NO6P and a molecular weight of 463.51 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-[4-(7-phenylheptanoyl)phenyl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-(hydroxymethyl)-4-[4-(7-phenylheptanoyl)phenyl]butyl] dihydrogen phosphate
PubChem CID10226663
Molecular FormulaC24H34NO6P
Molecular Weight463.51 g/mol
Exact Mass463.21
IUPAC Name[2-amino-2-(hydroxymethyl)-4-[4-(7-phenylheptanoyl)phenyl]butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(C(=O)CCCCCCc2ccccc2)cc1)COP(=O)(O)O
InChIInChI=1S/C24H34NO6P/c25-24(18-26,19-31-32(28,29)30)17-16-21-12-14-22(15-13-21)23(27)11-7-2-1-4-8-20-9-5-3-6-10-20/h3,5-6,9-10,12-15,26H,1-2,4,7-8,11,16-19,25H2,(H2,28,29,30)
InChIKeyHZRGEJWFLNYLGP-UHFFFAOYSA-N
XLogP3.79
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.79
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-(7-phenylheptanoyl)phenyl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-(7-phenylheptanoyl)phenyl]butyl] dihydrogen phosphate (CID 10226663) is [2-amino-2-(hydroxymethyl)-4-[4-(7-phenylheptanoyl)phenyl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-[4-(7-phenylheptanoyl)phenyl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[4-(7-phenylheptanoyl)phenyl]butyl] dihydrogen phosphate is NC(CO)(CCc1ccc(C(=O)CCCCCCc2ccccc2)cc1)COP(=O)(O)O.
What is the InChIKey of [2-amino-2-(hydroxymethyl)-4-[4-(7-phenylheptanoyl)phenyl]butyl] dihydrogen phosphate?
The InChIKey is HZRGEJWFLNYLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34NO6P/c25-24(18-26,19-31-32(28,29)30)17-16-21-12-14-22(15-13-21)23(27)11-7-2-1-4-8-20-9-5-3-6-10-20/h3,5-6,9-10,12-15,26H,1-2,4,7-8,11,16-19,25H2,(H2,28,29,30).
What are the key properties of [2-amino-2-(hydroxymethyl)-4-[4-(7-phenylheptanoyl)phenyl]butyl] dihydrogen phosphate?
[2-amino-2-(hydroxymethyl)-4-[4-(7-phenylheptanoyl)phenyl]butyl] dihydrogen phosphate has a molecular weight of 463.51 g/mol, XLogP of 3.79, 15 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-(7-phenylheptanoyl)phenyl]butyl] dihydrogen phosphate is sourced from PubChem (CID 10226663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).