2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid

C11H17NO8P2 — CID 23728656

IUPAC2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C11H17NO8P2/c13-11(14)10(6-9-4-2-1-3-5-9)12(7-21(15,16)17)8-22(18,19)20/h1-5,10H,6-8H2,(H,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyALYFABUHACFEIA-UHFFFAOYSA-N
MW353.20 g/mol
LogP0.25
Rot. Bonds8

About 2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid

2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid (PubChem CID 23728656) has the molecular formula C11H17NO8P2 and a molecular weight of 353.20 g/mol. Its IUPAC name is 2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid
PubChem CID23728656
Molecular FormulaC11H17NO8P2
Molecular Weight353.20 g/mol
Exact Mass353.04
IUPAC Name2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C11H17NO8P2/c13-11(14)10(6-9-4-2-1-3-5-9)12(7-21(15,16)17)8-22(18,19)20/h1-5,10H,6-8H2,(H,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyALYFABUHACFEIA-UHFFFAOYSA-N
XLogP0.25
TPSA155.60 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 50.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl-[2-[2-[carboxymethyl-(1-carboxy-2-phenylethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]-3-phenylpropanoic acid;gadolinium(3+)
CID 10234221
sodium 2-[bis(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20524802
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
CID 160513351
CID 160513351
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid
CID 51032861
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20717319
(2S)-2-[bis(sulfanyl)amino]-3-phenylpropanoic acid
CID 88617748
2-[bis(3-methylbut-2-enyl)amino]-3-phenylpropanoic acid
CID 67640387
(2S)-2-[diphenylphosphoryl(methyl)amino]-3-phenylpropanoic acid
CID 71387585
(2S)-2-[amino(fluoro)amino]-3-phenylpropanoic acid
CID 174662660
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837

Frequently Asked Questions

What is the IUPAC name of 2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid (CID 23728656) is 2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of 2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid?
The InChIKey is ALYFABUHACFEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO8P2/c13-11(14)10(6-9-4-2-1-3-5-9)12(7-21(15,16)17)8-22(18,19)20/h1-5,10H,6-8H2,(H,13,14)(H2,15,16,17)(H2,18,19,20).
What are the key properties of 2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid?
2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid has a molecular weight of 353.20 g/mol, XLogP of 0.25, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 23728656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).