(3-methoxy-3-oxopropyl)-[3-[1-(methylamino)hexylamino]-3-oxopropyl]phosphinic acid

C14H29N2O5P — CID 143623798

IUPAC(3-methoxy-3-oxopropyl)-[3-[1-(methylamino)hexylamino]-3-oxopropyl]phosphinic acid
SMILESCCCCCC(NC)NC(=O)CCP(=O)(O)CCC(=O)OC
InChIInChI=1S/C14H29N2O5P/c1-4-5-6-7-12(15-2)16-13(17)8-10-22(19,20)11-9-14(18)21-3/h12,15H,4-11H2,1-3H3,(H,16,17)(H,19,20)
InChIKeyVVZSKUZUICSJEE-UHFFFAOYSA-N
MW336.37 g/mol
LogP1.45
Rot. Bonds12

About (3-methoxy-3-oxopropyl)-[3-[1-(methylamino)hexylamino]-3-oxopropyl]phosphinic acid

(3-methoxy-3-oxopropyl)-[3-[1-(methylamino)hexylamino]-3-oxopropyl]phosphinic acid (PubChem CID 143623798) has the molecular formula C14H29N2O5P and a molecular weight of 336.37 g/mol. Its IUPAC name is (3-methoxy-3-oxopropyl)-[3-[1-(methylamino)hexylamino]-3-oxopropyl]phosphinic acid.

Molecular Properties

Compound Name(3-methoxy-3-oxopropyl)-[3-[1-(methylamino)hexylamino]-3-oxopropyl]phosphinic acid
PubChem CID143623798
Molecular FormulaC14H29N2O5P
Molecular Weight336.37 g/mol
Exact Mass336.18
IUPAC Name(3-methoxy-3-oxopropyl)-[3-[1-(methylamino)hexylamino]-3-oxopropyl]phosphinic acid
SMILESCCCCCC(NC)NC(=O)CCP(=O)(O)CCC(=O)OC
InChIInChI=1S/C14H29N2O5P/c1-4-5-6-7-12(15-2)16-13(17)8-10-22(19,20)11-9-14(18)21-3/h12,15H,4-11H2,1-3H3,(H,16,17)(H,19,20)
InChIKeyVVZSKUZUICSJEE-UHFFFAOYSA-N
XLogP1.45
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[1-(methylamino)propyl]docosanamide
CID 87067975
8-amino-N-[1-(8-aminooctanoylamino)octyl]octanamide
CID 18787747
2-sulfanyl-N-[1-[(2-sulfanylacetyl)amino]hexyl]acetamide
CID 141139976
methyl 4-pentylnonanoate
CID 177137762
dimethyl 4-nonylheptanedioate
CID 168749478
N-[4-amino-1-(octadecanoylamino)butyl]octadecanamide
CID 141044961
methyl 9,12-bis(sulfanyl)octadecanoate
CID 170848337
methyl 4,5-dibutylnonanoate
CID 166001971
aminomethyl-(3-methoxy-3-oxopropyl)phosphinic acid
CID 15757545
methyl 4-hydroxyoctadecanoate
CID 559005
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-oxopropyl)-[3-[1-(methylamino)hexylamino]-3-oxopropyl]phosphinic acid?
The IUPAC name of (3-methoxy-3-oxopropyl)-[3-[1-(methylamino)hexylamino]-3-oxopropyl]phosphinic acid (CID 143623798) is (3-methoxy-3-oxopropyl)-[3-[1-(methylamino)hexylamino]-3-oxopropyl]phosphinic acid.
What is the SMILES notation for (3-methoxy-3-oxopropyl)-[3-[1-(methylamino)hexylamino]-3-oxopropyl]phosphinic acid?
The canonical SMILES for (3-methoxy-3-oxopropyl)-[3-[1-(methylamino)hexylamino]-3-oxopropyl]phosphinic acid is CCCCCC(NC)NC(=O)CCP(=O)(O)CCC(=O)OC.
What is the InChIKey of (3-methoxy-3-oxopropyl)-[3-[1-(methylamino)hexylamino]-3-oxopropyl]phosphinic acid?
The InChIKey is VVZSKUZUICSJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N2O5P/c1-4-5-6-7-12(15-2)16-13(17)8-10-22(19,20)11-9-14(18)21-3/h12,15H,4-11H2,1-3H3,(H,16,17)(H,19,20).
What are the key properties of (3-methoxy-3-oxopropyl)-[3-[1-(methylamino)hexylamino]-3-oxopropyl]phosphinic acid?
(3-methoxy-3-oxopropyl)-[3-[1-(methylamino)hexylamino]-3-oxopropyl]phosphinic acid has a molecular weight of 336.37 g/mol, XLogP of 1.45, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-oxopropyl)-[3-[1-(methylamino)hexylamino]-3-oxopropyl]phosphinic acid is sourced from PubChem (CID 143623798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).