[1-amino-1,3-dioxo-3-[3-(3-phenoxyphenyl)propylamino]propan-2-yl]phosphonic acid

C18H21N2O6P — CID 66680025

IUPAC[1-amino-1,3-dioxo-3-[3-(3-phenoxyphenyl)propylamino]propan-2-yl]phosphonic acid
SMILESNC(=O)C(C(=O)NCCCc1cccc(Oc2ccccc2)c1)P(=O)(O)O
InChIInChI=1S/C18H21N2O6P/c19-17(21)16(27(23,24)25)18(22)20-11-5-7-13-6-4-10-15(12-13)26-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,19,21)(H,20,22)(H2,23,24,25)
InChIKeyYSMVLEVYLICPIF-UHFFFAOYSA-N
MW392.35 g/mol
LogP1.56
Rot. Bonds9

About [1-amino-1,3-dioxo-3-[3-(3-phenoxyphenyl)propylamino]propan-2-yl]phosphonic acid

[1-amino-1,3-dioxo-3-[3-(3-phenoxyphenyl)propylamino]propan-2-yl]phosphonic acid (PubChem CID 66680025) has the molecular formula C18H21N2O6P and a molecular weight of 392.35 g/mol. Its IUPAC name is [1-amino-1,3-dioxo-3-[3-(3-phenoxyphenyl)propylamino]propan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[1-amino-1,3-dioxo-3-[3-(3-phenoxyphenyl)propylamino]propan-2-yl]phosphonic acid
PubChem CID66680025
Molecular FormulaC18H21N2O6P
Molecular Weight392.35 g/mol
Exact Mass392.11
IUPAC Name[1-amino-1,3-dioxo-3-[3-(3-phenoxyphenyl)propylamino]propan-2-yl]phosphonic acid
SMILESNC(=O)C(C(=O)NCCCc1cccc(Oc2ccccc2)c1)P(=O)(O)O
InChIInChI=1S/C18H21N2O6P/c19-17(21)16(27(23,24)25)18(22)20-11-5-7-13-6-4-10-15(12-13)26-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,19,21)(H,20,22)(H2,23,24,25)
InChIKeyYSMVLEVYLICPIF-UHFFFAOYSA-N
XLogP1.56
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dipotassium;hydride;[2-oxo-2-[3-(3-phenoxyphenyl)propylamino]ethyl]phosphonic acid
CID 173007799
N-[3-(3-phenoxyphenyl)propyl]propanamide
CID 58062216
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
CID 24748047
N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide
CID 91935111
dipotassium;N-[3-[3-(4-chlorophenoxy)phenyl]propyl]-2-phosphonatoacetamide
CID 58062257
N-[3-(3-phenoxyphenyl)propyl]nitrous amide
CID 19736886
1-phenoxy-3-(3-phenylpropyl)benzene
CID 173282204
(2R)-N-[3-(3-methoxyphenyl)propyl]-2-phenylsulfanylpropanamide
CID 95172605
3-(3-methoxyphenyl)-N-(3-phenylpropyl)propanamide
CID 127121905
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
2-(2-methoxyphenoxy)-N-[3-(3-propan-2-yloxyphenyl)propyl]propanamide
CID 132655789
2-(2,5-dimethylphenyl)-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 38002281

Frequently Asked Questions

What is the IUPAC name of [1-amino-1,3-dioxo-3-[3-(3-phenoxyphenyl)propylamino]propan-2-yl]phosphonic acid?
The IUPAC name of [1-amino-1,3-dioxo-3-[3-(3-phenoxyphenyl)propylamino]propan-2-yl]phosphonic acid (CID 66680025) is [1-amino-1,3-dioxo-3-[3-(3-phenoxyphenyl)propylamino]propan-2-yl]phosphonic acid.
What is the SMILES notation for [1-amino-1,3-dioxo-3-[3-(3-phenoxyphenyl)propylamino]propan-2-yl]phosphonic acid?
The canonical SMILES for [1-amino-1,3-dioxo-3-[3-(3-phenoxyphenyl)propylamino]propan-2-yl]phosphonic acid is NC(=O)C(C(=O)NCCCc1cccc(Oc2ccccc2)c1)P(=O)(O)O.
What is the InChIKey of [1-amino-1,3-dioxo-3-[3-(3-phenoxyphenyl)propylamino]propan-2-yl]phosphonic acid?
The InChIKey is YSMVLEVYLICPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2O6P/c19-17(21)16(27(23,24)25)18(22)20-11-5-7-13-6-4-10-15(12-13)26-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,19,21)(H,20,22)(H2,23,24,25).
What are the key properties of [1-amino-1,3-dioxo-3-[3-(3-phenoxyphenyl)propylamino]propan-2-yl]phosphonic acid?
[1-amino-1,3-dioxo-3-[3-(3-phenoxyphenyl)propylamino]propan-2-yl]phosphonic acid has a molecular weight of 392.35 g/mol, XLogP of 1.56, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-1,3-dioxo-3-[3-(3-phenoxyphenyl)propylamino]propan-2-yl]phosphonic acid is sourced from PubChem (CID 66680025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).