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

C14H20N2O12 — CID 15461319

IUPAC2-[carboxymethyl-[2-[carboxymethyl(1,2-dicarboxyethyl)amino]ethyl]amino]butanedioic acid
SMILESO=C(O)CC(C(=O)O)N(CCN(CC(=O)O)C(CC(=O)O)C(=O)O)CC(=O)O
InChIInChI=1S/C14H20N2O12/c17-9(18)3-7(13(25)26)15(5-11(21)22)1-2-16(6-12(23)24)8(14(27)28)4-10(19)20/h7-8H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyLDPJYWVTVZRPHD-UHFFFAOYSA-N
MW408.32 g/mol
LogP-2.38
Rot. Bonds15

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

2-[carboxymethyl-[2-[carboxymethyl(1,2-dicarboxyethyl)amino]ethyl]amino]butanedioic acid (PubChem CID 15461319) has the molecular formula C14H20N2O12 and a molecular weight of 408.32 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[carboxymethyl(1,2-dicarboxyethyl)amino]ethyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-[carboxymethyl(1,2-dicarboxyethyl)amino]ethyl]amino]butanedioic acid
PubChem CID15461319
Molecular FormulaC14H20N2O12
Molecular Weight408.32 g/mol
Exact Mass408.10
IUPAC Name2-[carboxymethyl-[2-[carboxymethyl(1,2-dicarboxyethyl)amino]ethyl]amino]butanedioic acid
SMILESO=C(O)CC(C(=O)O)N(CCN(CC(=O)O)C(CC(=O)O)C(=O)O)CC(=O)O
InChIInChI=1S/C14H20N2O12/c17-9(18)3-7(13(25)26)15(5-11(21)22)1-2-16(6-12(23)24)8(14(27)28)4-10(19)20/h7-8H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyLDPJYWVTVZRPHD-UHFFFAOYSA-N
XLogP-2.38
TPSA230.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.32
LogP ≤ 5-2.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[carboxymethyl(1,2-dicarboxyethyl)amino]ethyl]amino]butanedioic acid?
The IUPAC name of 2-[carboxymethyl-[2-[carboxymethyl(1,2-dicarboxyethyl)amino]ethyl]amino]butanedioic acid (CID 15461319) is 2-[carboxymethyl-[2-[carboxymethyl(1,2-dicarboxyethyl)amino]ethyl]amino]butanedioic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-[carboxymethyl(1,2-dicarboxyethyl)amino]ethyl]amino]butanedioic acid?
The canonical SMILES for 2-[carboxymethyl-[2-[carboxymethyl(1,2-dicarboxyethyl)amino]ethyl]amino]butanedioic acid is O=C(O)CC(C(=O)O)N(CCN(CC(=O)O)C(CC(=O)O)C(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[2-[carboxymethyl(1,2-dicarboxyethyl)amino]ethyl]amino]butanedioic acid?
The InChIKey is LDPJYWVTVZRPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O12/c17-9(18)3-7(13(25)26)15(5-11(21)22)1-2-16(6-12(23)24)8(14(27)28)4-10(19)20/h7-8H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[carboxymethyl-[2-[carboxymethyl(1,2-dicarboxyethyl)amino]ethyl]amino]butanedioic acid?
2-[carboxymethyl-[2-[carboxymethyl(1,2-dicarboxyethyl)amino]ethyl]amino]butanedioic acid has a molecular weight of 408.32 g/mol, XLogP of -2.38, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[carboxymethyl(1,2-dicarboxyethyl)amino]ethyl]amino]butanedioic acid is sourced from PubChem (CID 15461319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).