3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid;trihydrate

C12H26N2O11 — CID 21478019

IUPAC3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid;trihydrate
SMILESO.O.O.O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C12H20N2O8.3H2O/c15-9(16)1-3-13(7-11(19)20)5-6-14(8-12(21)22)4-2-10(17)18;;;/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);3*1H2
InChIKeyHKSABXMCROOIQC-UHFFFAOYSA-N
MW374.34 g/mol
LogP-3.77
Rot. Bonds13

About 3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid;trihydrate

3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid;trihydrate (PubChem CID 21478019) has the molecular formula C12H26N2O11 and a molecular weight of 374.34 g/mol. Its IUPAC name is 3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid;trihydrate.

Molecular Properties

Compound Name3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid;trihydrate
PubChem CID21478019
Molecular FormulaC12H26N2O11
Molecular Weight374.34 g/mol
Exact Mass374.15
IUPAC Name3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid;trihydrate
SMILESO.O.O.O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C12H20N2O8.3H2O/c15-9(16)1-3-13(7-11(19)20)5-6-14(8-12(21)22)4-2-10(17)18;;;/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);3*1H2
InChIKeyHKSABXMCROOIQC-UHFFFAOYSA-N
XLogP-3.77
TPSA250.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 5-3.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]amino]acetic acid;molecular hydrogen
CID 160537097
Pentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid
CID 131710950
lithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrate
CID 56942126
Ca-DTPA
CID 86735184
3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane
CID 145349461
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(2+)
CID 6396686
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;lanthanum(3+)
CID 10230281
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrate
CID 173118164
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hexanedioic acid
CID 88599589
azane;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;platinum(4+)
CID 73213829
calcium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;dihydrate
CID 173117550
disodium;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(3+)
CID 139596317

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid;trihydrate?
The IUPAC name of 3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid;trihydrate (CID 21478019) is 3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid;trihydrate.
What is the SMILES notation for 3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid;trihydrate?
The canonical SMILES for 3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid;trihydrate is O.O.O.O=C(O)CCN(CCN(CCC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid;trihydrate?
The InChIKey is HKSABXMCROOIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O8.3H2O/c15-9(16)1-3-13(7-11(19)20)5-6-14(8-12(21)22)4-2-10(17)18;;;/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);3*1H2.
What are the key properties of 3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid;trihydrate?
3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid;trihydrate has a molecular weight of 374.34 g/mol, XLogP of -3.77, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid;trihydrate is sourced from PubChem (CID 21478019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).