4-(diphenoxyphosphorylamino)butanoic acid

C16H18NO5P — CID 164912358

IUPAC4-(diphenoxyphosphorylamino)butanoic acid
SMILESO=C(O)CCCNP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C16H18NO5P/c18-16(19)12-7-13-17-23(20,21-14-8-3-1-4-9-14)22-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H,17,20)(H,18,19)
InChIKeyWYUHXEPZHNSEQR-UHFFFAOYSA-N
MW335.30 g/mol
LogP3.71
Rot. Bonds9

About 4-(diphenoxyphosphorylamino)butanoic acid

4-(diphenoxyphosphorylamino)butanoic acid (PubChem CID 164912358) has the molecular formula C16H18NO5P and a molecular weight of 335.30 g/mol. Its IUPAC name is 4-(diphenoxyphosphorylamino)butanoic acid.

Molecular Properties

Compound Name4-(diphenoxyphosphorylamino)butanoic acid
PubChem CID164912358
Molecular FormulaC16H18NO5P
Molecular Weight335.30 g/mol
Exact Mass335.09
IUPAC Name4-(diphenoxyphosphorylamino)butanoic acid
SMILESO=C(O)CCCNP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C16H18NO5P/c18-16(19)12-7-13-17-23(20,21-14-8-3-1-4-9-14)22-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H,17,20)(H,18,19)
InChIKeyWYUHXEPZHNSEQR-UHFFFAOYSA-N
XLogP3.71
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(diphenoxyphosphorylamino)butanoic acid 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 4-(diphenoxyphosphorylamino)butanoic acid?
The IUPAC name of 4-(diphenoxyphosphorylamino)butanoic acid (CID 164912358) is 4-(diphenoxyphosphorylamino)butanoic acid.
What is the SMILES notation for 4-(diphenoxyphosphorylamino)butanoic acid?
The canonical SMILES for 4-(diphenoxyphosphorylamino)butanoic acid is O=C(O)CCCNP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 4-(diphenoxyphosphorylamino)butanoic acid?
The InChIKey is WYUHXEPZHNSEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO5P/c18-16(19)12-7-13-17-23(20,21-14-8-3-1-4-9-14)22-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2,(H,17,20)(H,18,19).
What are the key properties of 4-(diphenoxyphosphorylamino)butanoic acid?
4-(diphenoxyphosphorylamino)butanoic acid has a molecular weight of 335.30 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diphenoxyphosphorylamino)butanoic acid is sourced from PubChem (CID 164912358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).