2,5-bis[bis(phosphonomethyl)amino]pentanoic acid

C9H24N2O14P4 — CID 22924885

IUPAC2,5-bis[bis(phosphonomethyl)amino]pentanoic acid
SMILESO=C(O)C(CCCN(CP(=O)(O)O)CP(=O)(O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C9H24N2O14P4/c12-9(13)8(11(6-28(20,21)22)7-29(23,24)25)2-1-3-10(4-26(14,15)16)5-27(17,18)19/h8H,1-7H2,(H,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)
InChIKeyRLYUEKBMZOXKJV-UHFFFAOYSA-N
MW508.19 g/mol
LogP-1.64
Rot. Bonds14

About 2,5-bis[bis(phosphonomethyl)amino]pentanoic acid

2,5-bis[bis(phosphonomethyl)amino]pentanoic acid (PubChem CID 22924885) has the molecular formula C9H24N2O14P4 and a molecular weight of 508.19 g/mol. Its IUPAC name is 2,5-bis[bis(phosphonomethyl)amino]pentanoic acid.

Molecular Properties

Compound Name2,5-bis[bis(phosphonomethyl)amino]pentanoic acid
PubChem CID22924885
Molecular FormulaC9H24N2O14P4
Molecular Weight508.19 g/mol
Exact Mass508.02
IUPAC Name2,5-bis[bis(phosphonomethyl)amino]pentanoic acid
SMILESO=C(O)C(CCCN(CP(=O)(O)O)CP(=O)(O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C9H24N2O14P4/c12-9(13)8(11(6-28(20,21)22)7-29(23,24)25)2-1-3-10(4-26(14,15)16)5-27(17,18)19/h8H,1-7H2,(H,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)
InChIKeyRLYUEKBMZOXKJV-UHFFFAOYSA-N
XLogP-1.64
TPSA273.90 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.19
LogP ≤ 5-1.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
CID 87461792
(2S)-5-amino-2-[bis(phosphonomethyl)amino]pentanoic acid
CID 87461790
(2S)-2-[bis(phosphonomethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25153759
(2S,5R)-6-amino-2-[bis(phosphonomethyl)amino]-5-hydroxyhexanoic acid
CID 87463549
[12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid
CID 50906180
CID 170846760
CID 170846760
azane;[6-[bis(phosphonomethyl)amino]hexyl-(phosphonomethyl)amino]methylphosphonic acid
CID 170845455
2-[ethyl(phosphonomethyl)amino]butanoic acid
CID 88684693
2-[carboxymethyl(phosphonomethyl)amino]-3-phosphonopropanoic acid
CID 90023762
[2-[bis(phosphonomethyl)amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 10351468
[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+)
CID 85470345
[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;gadolinium-153
CID 11758054

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[bis(phosphonomethyl)amino]pentanoic acid?
The IUPAC name of 2,5-bis[bis(phosphonomethyl)amino]pentanoic acid (CID 22924885) is 2,5-bis[bis(phosphonomethyl)amino]pentanoic acid.
What is the SMILES notation for 2,5-bis[bis(phosphonomethyl)amino]pentanoic acid?
The canonical SMILES for 2,5-bis[bis(phosphonomethyl)amino]pentanoic acid is O=C(O)C(CCCN(CP(=O)(O)O)CP(=O)(O)O)N(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of 2,5-bis[bis(phosphonomethyl)amino]pentanoic acid?
The InChIKey is RLYUEKBMZOXKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H24N2O14P4/c12-9(13)8(11(6-28(20,21)22)7-29(23,24)25)2-1-3-10(4-26(14,15)16)5-27(17,18)19/h8H,1-7H2,(H,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)(H2,23,24,25).
What are the key properties of 2,5-bis[bis(phosphonomethyl)amino]pentanoic acid?
2,5-bis[bis(phosphonomethyl)amino]pentanoic acid has a molecular weight of 508.19 g/mol, XLogP of -1.64, 14 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[bis(phosphonomethyl)amino]pentanoic acid is sourced from PubChem (CID 22924885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).