2-[carboxymethyl(2,2-diphosphonoethenyl)amino]acetic acid

C6H11NO10P2 — CID 102326025

IUPAC2-[carboxymethyl(2,2-diphosphonoethenyl)amino]acetic acid
SMILESO=C(O)CN(C=C(P(=O)(O)O)P(=O)(O)O)CC(=O)O
InChIInChI=1S/C6H11NO10P2/c8-4(9)1-7(2-5(10)11)3-6(18(12,13)14)19(15,16)17/h3H,1-2H2,(H,8,9)(H,10,11)(H2,12,13,14)(H2,15,16,17)
InChIKeyWRRVMOYBAIEUGZ-UHFFFAOYSA-N
MW319.10 g/mol
LogP-1.39
Rot. Bonds7

About 2-[carboxymethyl(2,2-diphosphonoethenyl)amino]acetic acid

2-[carboxymethyl(2,2-diphosphonoethenyl)amino]acetic acid (PubChem CID 102326025) has the molecular formula C6H11NO10P2 and a molecular weight of 319.10 g/mol. Its IUPAC name is 2-[carboxymethyl(2,2-diphosphonoethenyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(2,2-diphosphonoethenyl)amino]acetic acid
PubChem CID102326025
Molecular FormulaC6H11NO10P2
Molecular Weight319.10 g/mol
Exact Mass318.99
IUPAC Name2-[carboxymethyl(2,2-diphosphonoethenyl)amino]acetic acid
SMILESO=C(O)CN(C=C(P(=O)(O)O)P(=O)(O)O)CC(=O)O
InChIInChI=1S/C6H11NO10P2/c8-4(9)1-7(2-5(10)11)3-6(18(12,13)14)19(15,16)17/h3H,1-2H2,(H,8,9)(H,10,11)(H2,12,13,14)(H2,15,16,17)
InChIKeyWRRVMOYBAIEUGZ-UHFFFAOYSA-N
XLogP-1.39
TPSA192.90 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.10
LogP ≤ 5-1.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl(2-hydroxyethenyl)amino]acetic acid
CID 158618990
2-[[(E)-2-[[(E)-2-[bis(carboxymethyl)amino]ethenyl]-(carboxymethyl)amino]ethenyl]-(carboxymethyl)amino]acetic acid
CID 15839164
2-[carboxymethyl(phosphonomethyl)amino]acetic acid;iron(2+)
CID 85470348
2-[formyl(2-oxopropyl)amino]acetic acid
CID 121285927
2-[bis(carboxymethyl)amino]acetic acid
CID 22440005
N,N-dimethylmethanamine;2-phosphonoacetic acid
CID 174478307
2-phosphonoacetic acid;zirconium
CID 87438381
2-[carboxymethyl-[2-methyl-3-(oxiran-2-ylmethoxy)-3-oxoprop-1-enyl]amino]acetic acid
CID 91152048
2-[bis(carboxymethyl)amino]acetic acid;(2-hydroxy-1-phosphonoethyl)phosphonic acid
CID 175054522
2-phosphonoacetic acid;prop-2-enoic acid
CID 175306735
2-[carboxymethyl-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]acetic acid
CID 2389939
bis(2-[bis(carboxymethyl)amino]acetic acid);sulfane
CID 87731380

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(2,2-diphosphonoethenyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(2,2-diphosphonoethenyl)amino]acetic acid (CID 102326025) is 2-[carboxymethyl(2,2-diphosphonoethenyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(2,2-diphosphonoethenyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(2,2-diphosphonoethenyl)amino]acetic acid is O=C(O)CN(C=C(P(=O)(O)O)P(=O)(O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl(2,2-diphosphonoethenyl)amino]acetic acid?
The InChIKey is WRRVMOYBAIEUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO10P2/c8-4(9)1-7(2-5(10)11)3-6(18(12,13)14)19(15,16)17/h3H,1-2H2,(H,8,9)(H,10,11)(H2,12,13,14)(H2,15,16,17).
What are the key properties of 2-[carboxymethyl(2,2-diphosphonoethenyl)amino]acetic acid?
2-[carboxymethyl(2,2-diphosphonoethenyl)amino]acetic acid has a molecular weight of 319.10 g/mol, XLogP of -1.39, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(2,2-diphosphonoethenyl)amino]acetic acid is sourced from PubChem (CID 102326025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).