[1-hydroxy-4-[(4-methylbenzoyl)amino]-1-phosphonobutyl]phosphonic acid

C12H19NO8P2 — CID 174302024

IUPAC[1-hydroxy-4-[(4-methylbenzoyl)amino]-1-phosphonobutyl]phosphonic acid
SMILESCc1ccc(C(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)cc1
InChIInChI=1S/C12H19NO8P2/c1-9-3-5-10(6-4-9)11(14)13-8-2-7-12(15,22(16,17)18)23(19,20)21/h3-6,15H,2,7-8H2,1H3,(H,13,14)(H2,16,17,18)(H2,19,20,21)
InChIKeyHEPCFGMVTJHEKD-UHFFFAOYSA-N
MW367.23 g/mol
LogP0.51
Rot. Bonds7

About [1-hydroxy-4-[(4-methylbenzoyl)amino]-1-phosphonobutyl]phosphonic acid

[1-hydroxy-4-[(4-methylbenzoyl)amino]-1-phosphonobutyl]phosphonic acid (PubChem CID 174302024) has the molecular formula C12H19NO8P2 and a molecular weight of 367.23 g/mol. Its IUPAC name is [1-hydroxy-4-[(4-methylbenzoyl)amino]-1-phosphonobutyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-4-[(4-methylbenzoyl)amino]-1-phosphonobutyl]phosphonic acid
PubChem CID174302024
Molecular FormulaC12H19NO8P2
Molecular Weight367.23 g/mol
Exact Mass367.06
IUPAC Name[1-hydroxy-4-[(4-methylbenzoyl)amino]-1-phosphonobutyl]phosphonic acid
SMILESCc1ccc(C(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)cc1
InChIInChI=1S/C12H19NO8P2/c1-9-3-5-10(6-4-9)11(14)13-8-2-7-12(15,22(16,17)18)23(19,20)21/h3-6,15H,2,7-8H2,1H3,(H,13,14)(H2,16,17,18)(H2,19,20,21)
InChIKeyHEPCFGMVTJHEKD-UHFFFAOYSA-N
XLogP0.51
TPSA164.39 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.23
LogP ≤ 50.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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 [1-hydroxy-4-[(4-methylbenzoyl)amino]-1-phosphonobutyl]phosphonic acid?
The IUPAC name of [1-hydroxy-4-[(4-methylbenzoyl)amino]-1-phosphonobutyl]phosphonic acid (CID 174302024) is [1-hydroxy-4-[(4-methylbenzoyl)amino]-1-phosphonobutyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-4-[(4-methylbenzoyl)amino]-1-phosphonobutyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-4-[(4-methylbenzoyl)amino]-1-phosphonobutyl]phosphonic acid is Cc1ccc(C(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)cc1.
What is the InChIKey of [1-hydroxy-4-[(4-methylbenzoyl)amino]-1-phosphonobutyl]phosphonic acid?
The InChIKey is HEPCFGMVTJHEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO8P2/c1-9-3-5-10(6-4-9)11(14)13-8-2-7-12(15,22(16,17)18)23(19,20)21/h3-6,15H,2,7-8H2,1H3,(H,13,14)(H2,16,17,18)(H2,19,20,21).
What are the key properties of [1-hydroxy-4-[(4-methylbenzoyl)amino]-1-phosphonobutyl]phosphonic acid?
[1-hydroxy-4-[(4-methylbenzoyl)amino]-1-phosphonobutyl]phosphonic acid has a molecular weight of 367.23 g/mol, XLogP of 0.51, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-4-[(4-methylbenzoyl)amino]-1-phosphonobutyl]phosphonic acid is sourced from PubChem (CID 174302024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).