2-[bis(phosphonomethyl)amino]-2-hydroxypentanedioic acid

C7H15NO11P2 — CID 74953564

IUPAC2-[bis(phosphonomethyl)amino]-2-hydroxypentanedioic acid
SMILESO=C(O)CCC(O)(C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C7H15NO11P2/c9-5(10)1-2-7(13,6(11)12)8(3-20(14,15)16)4-21(17,18)19/h13H,1-4H2,(H,9,10)(H,11,12)(H2,14,15,16)(H2,17,18,19)
InChIKeySPWNMYPLXTXTRW-UHFFFAOYSA-N
MW351.14 g/mol
LogP-1.80
Rot. Bonds9

About 2-[bis(phosphonomethyl)amino]-2-hydroxypentanedioic acid

2-[bis(phosphonomethyl)amino]-2-hydroxypentanedioic acid (PubChem CID 74953564) has the molecular formula C7H15NO11P2 and a molecular weight of 351.14 g/mol. Its IUPAC name is 2-[bis(phosphonomethyl)amino]-2-hydroxypentanedioic acid.

Molecular Properties

Compound Name2-[bis(phosphonomethyl)amino]-2-hydroxypentanedioic acid
PubChem CID74953564
Molecular FormulaC7H15NO11P2
Molecular Weight351.14 g/mol
Exact Mass351.01
IUPAC Name2-[bis(phosphonomethyl)amino]-2-hydroxypentanedioic acid
SMILESO=C(O)CCC(O)(C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C7H15NO11P2/c9-5(10)1-2-7(13,6(11)12)8(3-20(14,15)16)4-21(17,18)19/h13H,1-4H2,(H,9,10)(H,11,12)(H2,14,15,16)(H2,17,18,19)
InChIKeySPWNMYPLXTXTRW-UHFFFAOYSA-N
XLogP-1.80
TPSA213.13 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.14
LogP ≤ 5-1.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4R)-5-amino-4-[bis(phosphonomethyl)amino]-4-hydroxy-5-oxopentanoic acid
CID 46931285
(2S)-5-amino-2-[bis(phosphonomethyl)amino]-2-methylpentanoic acid
CID 87462586
4,4-dihydroxyheptanedioic acid
CID 87892288
acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid
CID 172728107
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
2-[hydroxy(methyl)phosphoryl]-2-methylpentanedioic acid
CID 87518727
2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid
CID 118416602
3-[bis(diphosphonomethyl)amino]propanoic acid
CID 23451923
2-[carboxymethyl(phosphonomethyl)amino]acetic acid;iron(2+)
CID 85470348
4-ethyl-4-hydroxyhexanoic acid
CID 18462839
3-phosphonopropanoic acid;zirconium
CID 88720720
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173367130

Frequently Asked Questions

What is the IUPAC name of 2-[bis(phosphonomethyl)amino]-2-hydroxypentanedioic acid?
The IUPAC name of 2-[bis(phosphonomethyl)amino]-2-hydroxypentanedioic acid (CID 74953564) is 2-[bis(phosphonomethyl)amino]-2-hydroxypentanedioic acid.
What is the SMILES notation for 2-[bis(phosphonomethyl)amino]-2-hydroxypentanedioic acid?
The canonical SMILES for 2-[bis(phosphonomethyl)amino]-2-hydroxypentanedioic acid is O=C(O)CCC(O)(C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of 2-[bis(phosphonomethyl)amino]-2-hydroxypentanedioic acid?
The InChIKey is SPWNMYPLXTXTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO11P2/c9-5(10)1-2-7(13,6(11)12)8(3-20(14,15)16)4-21(17,18)19/h13H,1-4H2,(H,9,10)(H,11,12)(H2,14,15,16)(H2,17,18,19).
What are the key properties of 2-[bis(phosphonomethyl)amino]-2-hydroxypentanedioic acid?
2-[bis(phosphonomethyl)amino]-2-hydroxypentanedioic acid has a molecular weight of 351.14 g/mol, XLogP of -1.80, 9 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(phosphonomethyl)amino]-2-hydroxypentanedioic acid is sourced from PubChem (CID 74953564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).