2-[[2-[(2-amino-2-carboxyethyl)amino]-2-carboxyethyl]amino]butanedioic acid

C10H17N3O8 — CID 10267199

IUPAC2-[[2-[(2-amino-2-carboxyethyl)amino]-2-carboxyethyl]amino]butanedioic acid
SMILESNC(CNC(CNC(CC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyXFTWUNOVBCHBJR-UHFFFAOYSA-N
MW307.26 g/mol
LogP-3.04
Rot. Bonds11

About 2-[[2-[(2-amino-2-carboxyethyl)amino]-2-carboxyethyl]amino]butanedioic acid

2-[[2-[(2-amino-2-carboxyethyl)amino]-2-carboxyethyl]amino]butanedioic acid (PubChem CID 10267199) has the molecular formula C10H17N3O8 and a molecular weight of 307.26 g/mol. Its IUPAC name is 2-[[2-[(2-amino-2-carboxyethyl)amino]-2-carboxyethyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-2-carboxyethyl)amino]-2-carboxyethyl]amino]butanedioic acid
PubChem CID10267199
Molecular FormulaC10H17N3O8
Molecular Weight307.26 g/mol
Exact Mass307.10
IUPAC Name2-[[2-[(2-amino-2-carboxyethyl)amino]-2-carboxyethyl]amino]butanedioic acid
SMILESNC(CNC(CNC(CC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyXFTWUNOVBCHBJR-UHFFFAOYSA-N
XLogP-3.04
TPSA199.28 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.26
LogP ≤ 5-3.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-2-carboxyethyl)amino]-2-carboxyethyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[(2-amino-2-carboxyethyl)amino]-2-carboxyethyl]amino]butanedioic acid (CID 10267199) is 2-[[2-[(2-amino-2-carboxyethyl)amino]-2-carboxyethyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[(2-amino-2-carboxyethyl)amino]-2-carboxyethyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[(2-amino-2-carboxyethyl)amino]-2-carboxyethyl]amino]butanedioic acid is NC(CNC(CNC(CC(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-2-carboxyethyl)amino]-2-carboxyethyl]amino]butanedioic acid?
The InChIKey is XFTWUNOVBCHBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[[2-[(2-amino-2-carboxyethyl)amino]-2-carboxyethyl]amino]butanedioic acid?
2-[[2-[(2-amino-2-carboxyethyl)amino]-2-carboxyethyl]amino]butanedioic acid has a molecular weight of 307.26 g/mol, XLogP of -3.04, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-2-carboxyethyl)amino]-2-carboxyethyl]amino]butanedioic acid is sourced from PubChem (CID 10267199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).