[(2-phenyl-1-phosphonoethyl)amino]methylphosphonic acid

C9H15NO6P2 — CID 87272137

IUPAC[(2-phenyl-1-phosphonoethyl)amino]methylphosphonic acid
SMILESO=P(O)(O)CNC(Cc1ccccc1)P(=O)(O)O
InChIInChI=1S/C9H15NO6P2/c11-17(12,13)7-10-9(18(14,15)16)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H2,11,12,13)(H2,14,15,16)
InChIKeyPCWQANJEJFKZPG-UHFFFAOYSA-N
MW295.17 g/mol
LogP0.46
Rot. Bonds6

About [(2-phenyl-1-phosphonoethyl)amino]methylphosphonic acid

[(2-phenyl-1-phosphonoethyl)amino]methylphosphonic acid (PubChem CID 87272137) has the molecular formula C9H15NO6P2 and a molecular weight of 295.17 g/mol. Its IUPAC name is [(2-phenyl-1-phosphonoethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[(2-phenyl-1-phosphonoethyl)amino]methylphosphonic acid
PubChem CID87272137
Molecular FormulaC9H15NO6P2
Molecular Weight295.17 g/mol
Exact Mass295.04
IUPAC Name[(2-phenyl-1-phosphonoethyl)amino]methylphosphonic acid
SMILESO=P(O)(O)CNC(Cc1ccccc1)P(=O)(O)O
InChIInChI=1S/C9H15NO6P2/c11-17(12,13)7-10-9(18(14,15)16)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H2,11,12,13)(H2,14,15,16)
InChIKeyPCWQANJEJFKZPG-UHFFFAOYSA-N
XLogP0.46
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2-chloroacetyl)amino]-2-phenylethyl]phosphonic acid
CID 14210110
[[1,4-diphosphono-4-(phosphonomethylamino)butyl]amino]methylphosphonic acid
CID 118864879
(1-borono-2-phenylethyl)phosphonic acid
CID 100963642
2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid
CID 23728656
(4,4-dihydroxy-1-phenylbutan-2-yl)phosphonic acid
CID 56977688
(2R)-2-phenyl-2-(phosphonomethylamino)acetic acid
CID 10610342
(2R)-2-[[(1-acetamido-2-phenylethyl)-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
CID 11406618
5-(4-phenylphenyl)-4-(phosphonomethylamino)pentanoic acid
CID 19427743
[1-benzamido-2-(3-fluorophenyl)ethyl]phosphonic acid
CID 100983027
(2R)-1-phenylpropan-2-amine;phosphoric acid
CID 76961595
(2S)-2-[[(2S)-3-methyl-2-(phosphonomethylamino)butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10071569
[1-(benzylamino)-2,2-dimethylpropyl]phosphonic acid
CID 130623996

Frequently Asked Questions

What is the IUPAC name of [(2-phenyl-1-phosphonoethyl)amino]methylphosphonic acid?
The IUPAC name of [(2-phenyl-1-phosphonoethyl)amino]methylphosphonic acid (CID 87272137) is [(2-phenyl-1-phosphonoethyl)amino]methylphosphonic acid.
What is the SMILES notation for [(2-phenyl-1-phosphonoethyl)amino]methylphosphonic acid?
The canonical SMILES for [(2-phenyl-1-phosphonoethyl)amino]methylphosphonic acid is O=P(O)(O)CNC(Cc1ccccc1)P(=O)(O)O.
What is the InChIKey of [(2-phenyl-1-phosphonoethyl)amino]methylphosphonic acid?
The InChIKey is PCWQANJEJFKZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO6P2/c11-17(12,13)7-10-9(18(14,15)16)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H2,11,12,13)(H2,14,15,16).
What are the key properties of [(2-phenyl-1-phosphonoethyl)amino]methylphosphonic acid?
[(2-phenyl-1-phosphonoethyl)amino]methylphosphonic acid has a molecular weight of 295.17 g/mol, XLogP of 0.46, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-phenyl-1-phosphonoethyl)amino]methylphosphonic acid is sourced from PubChem (CID 87272137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).