2-[bis(1,2-dicarboxyethyl)amino]butanedioic acid

C12H15NO12 — CID 87974974

IUPAC2-[bis(1,2-dicarboxyethyl)amino]butanedioic acid
SMILESO=C(O)CC(C(=O)O)N(C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C12H15NO12/c14-7(15)1-4(10(20)21)13(5(11(22)23)2-8(16)17)6(12(24)25)3-9(18)19/h4-6H,1-3H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyWTHDRQNRUURKAF-UHFFFAOYSA-N
MW365.25 g/mol
LogP-1.93
Rot. Bonds12

About 2-[bis(1,2-dicarboxyethyl)amino]butanedioic acid

2-[bis(1,2-dicarboxyethyl)amino]butanedioic acid (PubChem CID 87974974) has the molecular formula C12H15NO12 and a molecular weight of 365.25 g/mol. Its IUPAC name is 2-[bis(1,2-dicarboxyethyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[bis(1,2-dicarboxyethyl)amino]butanedioic acid
PubChem CID87974974
Molecular FormulaC12H15NO12
Molecular Weight365.25 g/mol
Exact Mass365.06
IUPAC Name2-[bis(1,2-dicarboxyethyl)amino]butanedioic acid
SMILESO=C(O)CC(C(=O)O)N(C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C12H15NO12/c14-7(15)1-4(10(20)21)13(5(11(22)23)2-8(16)17)6(12(24)25)3-9(18)19/h4-6H,1-3H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyWTHDRQNRUURKAF-UHFFFAOYSA-N
XLogP-1.93
TPSA227.04 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.25
LogP ≤ 5-1.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[amino(carbamoyl)amino]butanedioic acid
CID 174439838
(2S)-2-[bis(prop-2-enyl)amino]butanedioic acid
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CID 139720141
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanedioic acid
CID 21458914
2-[diphosphonomethyl(methyl)amino]butanedioic acid
CID 74933579
2-[3,3-dimethylbutyl(methyl)amino]butanedioic acid
CID 115144476
2-[bis[2-(1,2-dicarboxyethoxy)ethyl]amino]butanedioic acid
CID 10994081
2-[[2-aminoethyl(carboxymethyl)amino]-(1,2-dicarboxyethyl)amino]butanedioic acid
CID 57295439
2-[2-aminoethyl(2,2-dihydroxyethyl)amino]butanedioic acid
CID 89312216
(2S)-2-[di(decanoyl)amino]butanedioic acid
CID 139936753
2-(N,2,4,5-tetramethylanilino)butanedioic acid
CID 115144332
(2S)-2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioic acid
CID 87532649

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1,2-dicarboxyethyl)amino]butanedioic acid?
The IUPAC name of 2-[bis(1,2-dicarboxyethyl)amino]butanedioic acid (CID 87974974) is 2-[bis(1,2-dicarboxyethyl)amino]butanedioic acid.
What is the SMILES notation for 2-[bis(1,2-dicarboxyethyl)amino]butanedioic acid?
The canonical SMILES for 2-[bis(1,2-dicarboxyethyl)amino]butanedioic acid is O=C(O)CC(C(=O)O)N(C(CC(=O)O)C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[bis(1,2-dicarboxyethyl)amino]butanedioic acid?
The InChIKey is WTHDRQNRUURKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO12/c14-7(15)1-4(10(20)21)13(5(11(22)23)2-8(16)17)6(12(24)25)3-9(18)19/h4-6H,1-3H2,(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-[bis(1,2-dicarboxyethyl)amino]butanedioic acid?
2-[bis(1,2-dicarboxyethyl)amino]butanedioic acid has a molecular weight of 365.25 g/mol, XLogP of -1.93, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1,2-dicarboxyethyl)amino]butanedioic acid is sourced from PubChem (CID 87974974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).