2-(1,2,3-tricarboxypropan-2-ylamino)propane-1,2,3-tricarboxylic acid

C12H15NO12 — CID 66559167

IUPAC2-(1,2,3-tricarboxypropan-2-ylamino)propane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(NC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H15NO12/c14-5(15)1-11(9(22)23,2-6(16)17)13-12(10(24)25,3-7(18)19)4-8(20)21/h13H,1-4H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyLILAGHHRFJWROD-UHFFFAOYSA-N
MW365.25 g/mol
LogP-1.88
Rot. Bonds12

About 2-(1,2,3-tricarboxypropan-2-ylamino)propane-1,2,3-tricarboxylic acid

2-(1,2,3-tricarboxypropan-2-ylamino)propane-1,2,3-tricarboxylic acid (PubChem CID 66559167) has the molecular formula C12H15NO12 and a molecular weight of 365.25 g/mol. Its IUPAC name is 2-(1,2,3-tricarboxypropan-2-ylamino)propane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-(1,2,3-tricarboxypropan-2-ylamino)propane-1,2,3-tricarboxylic acid
PubChem CID66559167
Molecular FormulaC12H15NO12
Molecular Weight365.25 g/mol
Exact Mass365.06
IUPAC Name2-(1,2,3-tricarboxypropan-2-ylamino)propane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(NC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H15NO12/c14-5(15)1-11(9(22)23,2-6(16)17)13-12(10(24)25,3-7(18)19)4-8(20)21/h13H,1-4H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyLILAGHHRFJWROD-UHFFFAOYSA-N
XLogP-1.88
TPSA235.83 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.25
LogP ≤ 5-1.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

zinc;2-hydroxypropane-1,2,3-tricarboxylic acid;oxygen(2-)
CID 155051192
3-amino-3-(carboxymethyl)pentanedioic acid;hydrochloride
CID 141270736
2-acetamido-2-[3,3-bis(sulfanyl)propyl]butanedioic acid
CID 57028110
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
2-hydroxypropane-1,2,3-tricarboxylic acid;manganese
CID 90472972
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
CID 173004565
CID 173004565
CID 24997986
CID 24997986
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 163216326
2-hydroxypropane-1,2,3-tricarboxylic acid;molybdenum
CID 56836802

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3-tricarboxypropan-2-ylamino)propane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-(1,2,3-tricarboxypropan-2-ylamino)propane-1,2,3-tricarboxylic acid (CID 66559167) is 2-(1,2,3-tricarboxypropan-2-ylamino)propane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-(1,2,3-tricarboxypropan-2-ylamino)propane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-(1,2,3-tricarboxypropan-2-ylamino)propane-1,2,3-tricarboxylic acid is O=C(O)CC(CC(=O)O)(NC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-(1,2,3-tricarboxypropan-2-ylamino)propane-1,2,3-tricarboxylic acid?
The InChIKey is LILAGHHRFJWROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO12/c14-5(15)1-11(9(22)23,2-6(16)17)13-12(10(24)25,3-7(18)19)4-8(20)21/h13H,1-4H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 2-(1,2,3-tricarboxypropan-2-ylamino)propane-1,2,3-tricarboxylic acid?
2-(1,2,3-tricarboxypropan-2-ylamino)propane-1,2,3-tricarboxylic acid has a molecular weight of 365.25 g/mol, XLogP of -1.88, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3-tricarboxypropan-2-ylamino)propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 66559167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).