2-[2-[2-[1-carboxylatoethyl(carboxylatomethyl)amino]ethyl-(1-phosphonatoethyl)amino]ethyl-(carboxylatomethyl)amino]propanoate

C16H24N3O11P-6 — CID 59005244

IUPAC2-[2-[2-[1-carboxylatoethyl(carboxylatomethyl)amino]ethyl-(1-phosphonatoethyl)amino]ethyl-(carboxylatomethyl)amino]propanoate
SMILESCC(C(=O)[O-])N(CCN(CCN(CC(=O)[O-])C(C)C(=O)[O-])C(C)P(=O)([O-])[O-])CC(=O)[O-]
InChIInChI=1S/C16H30N3O11P/c1-10(15(24)25)18(8-13(20)21)6-4-17(12(3)31(28,29)30)5-7-19(9-14(22)23)11(2)16(26)27/h10-12H,4-9H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H2,28,29,30)/p-6
InChIKeyMTOVODGVDPMYIN-UHFFFAOYSA-H
MW465.35 g/mol
LogP-8.07
Rot. Bonds16

About 2-[2-[2-[1-carboxylatoethyl(carboxylatomethyl)amino]ethyl-(1-phosphonatoethyl)amino]ethyl-(carboxylatomethyl)amino]propanoate

2-[2-[2-[1-carboxylatoethyl(carboxylatomethyl)amino]ethyl-(1-phosphonatoethyl)amino]ethyl-(carboxylatomethyl)amino]propanoate (PubChem CID 59005244) has the molecular formula C16H24N3O11P-6 and a molecular weight of 465.35 g/mol. Its IUPAC name is 2-[2-[2-[1-carboxylatoethyl(carboxylatomethyl)amino]ethyl-(1-phosphonatoethyl)amino]ethyl-(carboxylatomethyl)amino]propanoate.

Molecular Properties

Compound Name2-[2-[2-[1-carboxylatoethyl(carboxylatomethyl)amino]ethyl-(1-phosphonatoethyl)amino]ethyl-(carboxylatomethyl)amino]propanoate
PubChem CID59005244
Molecular FormulaC16H24N3O11P-6
Molecular Weight465.35 g/mol
Exact Mass465.12
IUPAC Name2-[2-[2-[1-carboxylatoethyl(carboxylatomethyl)amino]ethyl-(1-phosphonatoethyl)amino]ethyl-(carboxylatomethyl)amino]propanoate
SMILESCC(C(=O)[O-])N(CCN(CCN(CC(=O)[O-])C(C)C(=O)[O-])C(C)P(=O)([O-])[O-])CC(=O)[O-]
InChIInChI=1S/C16H30N3O11P/c1-10(15(24)25)18(8-13(20)21)6-4-17(12(3)31(28,29)30)5-7-19(9-14(22)23)11(2)16(26)27/h10-12H,4-9H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H2,28,29,30)/p-6
InChIKeyMTOVODGVDPMYIN-UHFFFAOYSA-H
XLogP-8.07
TPSA233.43 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.35
LogP ≤ 5-8.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

trisodium;2-[bis(carboxylatomethyl)amino]propanoate;hydrate
CID 70699979
disodium;2-[carboxylatomethyl(1-hydroxyethyl)amino]acetate
CID 22151994
sodium 2-(dioctadecylamino)propanoate
CID 101313754
sodium 2-(didecylamino)propanoate
CID 101313681
calcium bis(2-(didecylamino)propanoate)
CID 101313682
sodium 2-[di(icosyl)amino]propanoate
CID 101313774
sodium 2-[di(undecyl)amino]propanoate
CID 101313689
zinc 2-[carboxylatomethyl(ethyl)amino]-2-hydroxyacetate
CID 88633119
dihydrogen phosphate;tetramethylphosphanium
CID 71359633
sodium;2-[2-[bis(carboxylatomethyl)amino]propyl-(carboxylatomethyl)amino]acetate;samarium(3+)
CID 72992136
2-[bis(carboxylatomethyl)amino]-4,4-dimethylpentanoate
CID 176841247
3-[(3-methyl-2-oxobutyl)-propan-2-ylamino]propanoate
CID 59980072

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[1-carboxylatoethyl(carboxylatomethyl)amino]ethyl-(1-phosphonatoethyl)amino]ethyl-(carboxylatomethyl)amino]propanoate?
The IUPAC name of 2-[2-[2-[1-carboxylatoethyl(carboxylatomethyl)amino]ethyl-(1-phosphonatoethyl)amino]ethyl-(carboxylatomethyl)amino]propanoate (CID 59005244) is 2-[2-[2-[1-carboxylatoethyl(carboxylatomethyl)amino]ethyl-(1-phosphonatoethyl)amino]ethyl-(carboxylatomethyl)amino]propanoate.
What is the SMILES notation for 2-[2-[2-[1-carboxylatoethyl(carboxylatomethyl)amino]ethyl-(1-phosphonatoethyl)amino]ethyl-(carboxylatomethyl)amino]propanoate?
The canonical SMILES for 2-[2-[2-[1-carboxylatoethyl(carboxylatomethyl)amino]ethyl-(1-phosphonatoethyl)amino]ethyl-(carboxylatomethyl)amino]propanoate is CC(C(=O)[O-])N(CCN(CCN(CC(=O)[O-])C(C)C(=O)[O-])C(C)P(=O)([O-])[O-])CC(=O)[O-].
What is the InChIKey of 2-[2-[2-[1-carboxylatoethyl(carboxylatomethyl)amino]ethyl-(1-phosphonatoethyl)amino]ethyl-(carboxylatomethyl)amino]propanoate?
The InChIKey is MTOVODGVDPMYIN-UHFFFAOYSA-H. The full InChI is InChI=1S/C16H30N3O11P/c1-10(15(24)25)18(8-13(20)21)6-4-17(12(3)31(28,29)30)5-7-19(9-14(22)23)11(2)16(26)27/h10-12H,4-9H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H2,28,29,30)/p-6.
What are the key properties of 2-[2-[2-[1-carboxylatoethyl(carboxylatomethyl)amino]ethyl-(1-phosphonatoethyl)amino]ethyl-(carboxylatomethyl)amino]propanoate?
2-[2-[2-[1-carboxylatoethyl(carboxylatomethyl)amino]ethyl-(1-phosphonatoethyl)amino]ethyl-(carboxylatomethyl)amino]propanoate has a molecular weight of 465.35 g/mol, XLogP of -8.07, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[1-carboxylatoethyl(carboxylatomethyl)amino]ethyl-(1-phosphonatoethyl)amino]ethyl-(carboxylatomethyl)amino]propanoate is sourced from PubChem (CID 59005244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).