3-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid

C13H22N2O17P2 — CID 91031319

IUPAC3-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)OCC(OP(=O)(O)OP(=O)(O)O)C(=O)O)CC(=O)O
InChIInChI=1S/C13H22N2O17P2/c16-9(17)3-14(4-10(18)19)1-2-15(5-11(20)21)6-12(22)30-7-8(13(23)24)31-34(28,29)32-33(25,26)27/h8H,1-7H2,(H,16,17)(H,18,19)(H,20,21)(H,23,24)(H,28,29)(H2,25,26,27)
InChIKeyIHFTWYBFSXWOJN-UHFFFAOYSA-N
MW540.26 g/mol
LogP-2.93
Rot. Bonds18

About 3-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid

3-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid (PubChem CID 91031319) has the molecular formula C13H22N2O17P2 and a molecular weight of 540.26 g/mol. Its IUPAC name is 3-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name3-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid
PubChem CID91031319
Molecular FormulaC13H22N2O17P2
Molecular Weight540.26 g/mol
Exact Mass540.04
IUPAC Name3-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)OCC(OP(=O)(O)OP(=O)(O)O)C(=O)O)CC(=O)O
InChIInChI=1S/C13H22N2O17P2/c16-9(17)3-14(4-10(18)19)1-2-15(5-11(20)21)6-12(22)30-7-8(13(23)24)31-34(28,29)32-33(25,26)27/h8H,1-7H2,(H,16,17)(H,18,19)(H,20,21)(H,23,24)(H,28,29)(H2,25,26,27)
InChIKeyIHFTWYBFSXWOJN-UHFFFAOYSA-N
XLogP-2.93
TPSA295.27 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.26
LogP ≤ 5-2.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;(2S,3S)-1,4-bis(sulfanyl)butane-2,3-diol;diphosphono hydrogen phosphate
CID 160716004
sodium;2-[carboxymethyl-[2-[carboxymethyl-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]amino]ethyl]amino]acetic acid;ethanol;hydride
CID 173065893
2-[carboxymethyl-[2-[carboxymethyl-[2-[2-(2-hydroxypropoxy)propoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 87901439
3-[(2-carboxy-2-phosphonooxyethoxy)-hydroxyphosphoryl]oxy-2-phosphonooxypropanoic acid
CID 87534689
magnesium;2-[2-[(2-aminooxy-2-oxoethyl)-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride
CID 173414886
2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[3-(2-methylpropoxy)-3-oxopropyl]amino]acetic acid
CID 159214529
azane;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ruthenium
CID 173217392
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;carbamic acid
CID 146494251
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[carboxymethyl-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 87578927
CID 131881711
CID 131881711
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
CID 23618997

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid?
The IUPAC name of 3-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid (CID 91031319) is 3-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid.
What is the SMILES notation for 3-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid?
The canonical SMILES for 3-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)OCC(OP(=O)(O)OP(=O)(O)O)C(=O)O)CC(=O)O.
What is the InChIKey of 3-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid?
The InChIKey is IHFTWYBFSXWOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O17P2/c16-9(17)3-14(4-10(18)19)1-2-15(5-11(20)21)6-12(22)30-7-8(13(23)24)31-34(28,29)32-33(25,26)27/h8H,1-7H2,(H,16,17)(H,18,19)(H,20,21)(H,23,24)(H,28,29)(H2,25,26,27).
What are the key properties of 3-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid?
3-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid has a molecular weight of 540.26 g/mol, XLogP of -2.93, 18 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxy-2-[hydroxy(phosphonooxy)phosphoryl]oxypropanoic acid is sourced from PubChem (CID 91031319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).