[4-methyl-2-[(2-phenylacetyl)amino]pentyl]phosphonic acid

C14H22NO4P — CID 3905845

IUPAC[4-methyl-2-[(2-phenylacetyl)amino]pentyl]phosphonic acid
SMILESCC(C)CC(CP(=O)(O)O)NC(=O)Cc1ccccc1
InChIInChI=1S/C14H22NO4P/c1-11(2)8-13(10-20(17,18)19)15-14(16)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,15,16)(H2,17,18,19)
InChIKeyLRXUEKFGBKFFAF-UHFFFAOYSA-N
MW299.31 g/mol
LogP1.94
Rot. Bonds7

About [4-methyl-2-[(2-phenylacetyl)amino]pentyl]phosphonic acid

[4-methyl-2-[(2-phenylacetyl)amino]pentyl]phosphonic acid (PubChem CID 3905845) has the molecular formula C14H22NO4P and a molecular weight of 299.31 g/mol. Its IUPAC name is [4-methyl-2-[(2-phenylacetyl)amino]pentyl]phosphonic acid.

Molecular Properties

Compound Name[4-methyl-2-[(2-phenylacetyl)amino]pentyl]phosphonic acid
PubChem CID3905845
Molecular FormulaC14H22NO4P
Molecular Weight299.31 g/mol
Exact Mass299.13
IUPAC Name[4-methyl-2-[(2-phenylacetyl)amino]pentyl]phosphonic acid
SMILESCC(C)CC(CP(=O)(O)O)NC(=O)Cc1ccccc1
InChIInChI=1S/C14H22NO4P/c1-11(2)8-13(10-20(17,18)19)15-14(16)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,15,16)(H2,17,18,19)
InChIKeyLRXUEKFGBKFFAF-UHFFFAOYSA-N
XLogP1.94
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[(2-phenylacetyl)amino]pentyl]phosphonic acid?
The IUPAC name of [4-methyl-2-[(2-phenylacetyl)amino]pentyl]phosphonic acid (CID 3905845) is [4-methyl-2-[(2-phenylacetyl)amino]pentyl]phosphonic acid.
What is the SMILES notation for [4-methyl-2-[(2-phenylacetyl)amino]pentyl]phosphonic acid?
The canonical SMILES for [4-methyl-2-[(2-phenylacetyl)amino]pentyl]phosphonic acid is CC(C)CC(CP(=O)(O)O)NC(=O)Cc1ccccc1.
What is the InChIKey of [4-methyl-2-[(2-phenylacetyl)amino]pentyl]phosphonic acid?
The InChIKey is LRXUEKFGBKFFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO4P/c1-11(2)8-13(10-20(17,18)19)15-14(16)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,15,16)(H2,17,18,19).
What are the key properties of [4-methyl-2-[(2-phenylacetyl)amino]pentyl]phosphonic acid?
[4-methyl-2-[(2-phenylacetyl)amino]pentyl]phosphonic acid has a molecular weight of 299.31 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[(2-phenylacetyl)amino]pentyl]phosphonic acid is sourced from PubChem (CID 3905845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).