3-[bis(diphosphonomethyl)amino]propanoic acid

C5H15NO14P4 — CID 23451923

IUPAC3-[bis(diphosphonomethyl)amino]propanoic acid
SMILESO=C(O)CCN(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H15NO14P4/c7-3(8)1-2-6(4(21(9,10)11)22(12,13)14)5(23(15,16)17)24(18,19)20/h4-5H,1-2H2,(H,7,8)(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyAMSWVVOJUYOSOZ-UHFFFAOYSA-N
MW437.06 g/mol
LogP-1.96
Rot. Bonds9

About 3-[bis(diphosphonomethyl)amino]propanoic acid

3-[bis(diphosphonomethyl)amino]propanoic acid (PubChem CID 23451923) has the molecular formula C5H15NO14P4 and a molecular weight of 437.06 g/mol. Its IUPAC name is 3-[bis(diphosphonomethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[bis(diphosphonomethyl)amino]propanoic acid
PubChem CID23451923
Molecular FormulaC5H15NO14P4
Molecular Weight437.06 g/mol
Exact Mass436.94
IUPAC Name3-[bis(diphosphonomethyl)amino]propanoic acid
SMILESO=C(O)CCN(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H15NO14P4/c7-3(8)1-2-6(4(21(9,10)11)22(12,13)14)5(23(15,16)17)24(18,19)20/h4-5H,1-2H2,(H,7,8)(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyAMSWVVOJUYOSOZ-UHFFFAOYSA-N
XLogP-1.96
TPSA270.66 Ų
H-Bond Donors9
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.06
LogP ≤ 5-1.96
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid
CID 88894644
(2S)-2-[bis[3-[bis(diphosphonomethyl)amino]propyl]amino]propanoic acid
CID 88894629
6-phosphonohex-4-enoic acid
CID 173274154
hexapotassium;[[6-[bis(diphosphonomethyl)amino]hexyl-(diphosphonatomethyl)amino]-phosphonatomethyl]phosphonic acid
CID 173007811
4-(dibromoamino)-4-phosphonobutanoic acid
CID 87518360
3-[bis(1-hydroxyprop-2-enyl)amino]propanoic acid
CID 88518767
3-phosphonopropanoic acid;zirconium
CID 88720720
3-[carboxymethyl(methyl)amino]propanoic acid
CID 54557646
2-[2-carboxyethyl(propan-2-yl)amino]butanoic acid
CID 82328618
3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid;trihydrate
CID 21478019
3-[2-carboxyethyl(methyl)amino]propanoic acid;methane
CID 90204033
3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane
CID 145349461

Frequently Asked Questions

What is the IUPAC name of 3-[bis(diphosphonomethyl)amino]propanoic acid?
The IUPAC name of 3-[bis(diphosphonomethyl)amino]propanoic acid (CID 23451923) is 3-[bis(diphosphonomethyl)amino]propanoic acid.
What is the SMILES notation for 3-[bis(diphosphonomethyl)amino]propanoic acid?
The canonical SMILES for 3-[bis(diphosphonomethyl)amino]propanoic acid is O=C(O)CCN(C(P(=O)(O)O)P(=O)(O)O)C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 3-[bis(diphosphonomethyl)amino]propanoic acid?
The InChIKey is AMSWVVOJUYOSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H15NO14P4/c7-3(8)1-2-6(4(21(9,10)11)22(12,13)14)5(23(15,16)17)24(18,19)20/h4-5H,1-2H2,(H,7,8)(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20).
What are the key properties of 3-[bis(diphosphonomethyl)amino]propanoic acid?
3-[bis(diphosphonomethyl)amino]propanoic acid has a molecular weight of 437.06 g/mol, XLogP of -1.96, 9 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(diphosphonomethyl)amino]propanoic acid is sourced from PubChem (CID 23451923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).