(4-amino-1-ethoxy-1-phosphorosobutyl)-butan-2-yloxyphosphinic acid

C10H23NO5P2 — CID 87872089

IUPAC(4-amino-1-ethoxy-1-phosphorosobutyl)-butan-2-yloxyphosphinic acid
SMILESCCOC(CCCN)(P=O)P(=O)(O)OC(C)CC
InChIInChI=1S/C10H23NO5P2/c1-4-9(3)16-18(13,14)10(17-12,15-5-2)7-6-8-11/h9H,4-8,11H2,1-3H3,(H,13,14)
InChIKeyUMGJWVOPZFHMLI-UHFFFAOYSA-N
MW299.24 g/mol
LogP2.71
Rot. Bonds10

About (4-amino-1-ethoxy-1-phosphorosobutyl)-butan-2-yloxyphosphinic acid

(4-amino-1-ethoxy-1-phosphorosobutyl)-butan-2-yloxyphosphinic acid (PubChem CID 87872089) has the molecular formula C10H23NO5P2 and a molecular weight of 299.24 g/mol. Its IUPAC name is (4-amino-1-ethoxy-1-phosphorosobutyl)-butan-2-yloxyphosphinic acid.

Molecular Properties

Compound Name(4-amino-1-ethoxy-1-phosphorosobutyl)-butan-2-yloxyphosphinic acid
PubChem CID87872089
Molecular FormulaC10H23NO5P2
Molecular Weight299.24 g/mol
Exact Mass299.11
IUPAC Name(4-amino-1-ethoxy-1-phosphorosobutyl)-butan-2-yloxyphosphinic acid
SMILESCCOC(CCCN)(P=O)P(=O)(O)OC(C)CC
InChIInChI=1S/C10H23NO5P2/c1-4-9(3)16-18(13,14)10(17-12,15-5-2)7-6-8-11/h9H,4-8,11H2,1-3H3,(H,13,14)
InChIKeyUMGJWVOPZFHMLI-UHFFFAOYSA-N
XLogP2.71
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-1-ethoxy-1-phosphorosobutyl)-butan-2-yloxyphosphinic acid?
The IUPAC name of (4-amino-1-ethoxy-1-phosphorosobutyl)-butan-2-yloxyphosphinic acid (CID 87872089) is (4-amino-1-ethoxy-1-phosphorosobutyl)-butan-2-yloxyphosphinic acid.
What is the SMILES notation for (4-amino-1-ethoxy-1-phosphorosobutyl)-butan-2-yloxyphosphinic acid?
The canonical SMILES for (4-amino-1-ethoxy-1-phosphorosobutyl)-butan-2-yloxyphosphinic acid is CCOC(CCCN)(P=O)P(=O)(O)OC(C)CC.
What is the InChIKey of (4-amino-1-ethoxy-1-phosphorosobutyl)-butan-2-yloxyphosphinic acid?
The InChIKey is UMGJWVOPZFHMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO5P2/c1-4-9(3)16-18(13,14)10(17-12,15-5-2)7-6-8-11/h9H,4-8,11H2,1-3H3,(H,13,14).
What are the key properties of (4-amino-1-ethoxy-1-phosphorosobutyl)-butan-2-yloxyphosphinic acid?
(4-amino-1-ethoxy-1-phosphorosobutyl)-butan-2-yloxyphosphinic acid has a molecular weight of 299.24 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-ethoxy-1-phosphorosobutyl)-butan-2-yloxyphosphinic acid is sourced from PubChem (CID 87872089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).