2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;1-hydroxypropane-1,2,3-tricarboxylic acid

C16H24N2O15 — CID 18977026

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;1-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(C(=O)O)C(O)C(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C6H8O7/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;7-3(8)1-2(5(10)11)4(9)6(12)13/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
InChIKeySISYVTMOVXGBHG-UHFFFAOYSA-N
MW484.37 g/mol
LogP-3.46
Rot. Bonds16

About 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;1-hydroxypropane-1,2,3-tricarboxylic acid

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;1-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 18977026) has the molecular formula C16H24N2O15 and a molecular weight of 484.37 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;1-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;1-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID18977026
Molecular FormulaC16H24N2O15
Molecular Weight484.37 g/mol
Exact Mass484.12
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;1-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(C(=O)O)C(O)C(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C6H8O7/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;7-3(8)1-2(5(10)11)4(9)6(12)13/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
InChIKeySISYVTMOVXGBHG-UHFFFAOYSA-N
XLogP-3.46
TPSA287.81 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.37
LogP ≤ 5-3.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Related Compounds

1-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 141140377
2-[2-[bis(carboxymethyl)amino]ethyl-(2,2-dihydroxyethyl)amino]acetic acid
CID 6394180
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;palladium
CID 87646403
CID 131881711
CID 131881711
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen peroxide
CID 118382822
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;chromium(2+)
CID 21278558
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
CID 23618997
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanedioic acid
CID 21458914
Pentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid
CID 131710950
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;iron;manganese
CID 170943983
Ca-DTPA
CID 86735184

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;1-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;1-hydroxypropane-1,2,3-tricarboxylic acid (CID 18977026) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;1-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;1-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;1-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(C(=O)O)C(O)C(=O)O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;1-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is SISYVTMOVXGBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8.C6H8O7/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;7-3(8)1-2(5(10)11)4(9)6(12)13/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;1-hydroxypropane-1,2,3-tricarboxylic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;1-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 484.37 g/mol, XLogP of -3.46, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;1-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 18977026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).