2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid

C11H18N2O8 — CID 22590659

IUPAC2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid
SMILESCC(CNC(CC(=O)O)C(=O)O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O8/c1-5(13-7(11(20)21)3-9(16)17)4-12-6(10(18)19)2-8(14)15/h5-7,12-13H,2-4H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyHEHKKKJTGKDBEX-UHFFFAOYSA-N
MW306.27 g/mol
LogP-1.59
Rot. Bonds11

About 2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid

2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid (PubChem CID 22590659) has the molecular formula C11H18N2O8 and a molecular weight of 306.27 g/mol. Its IUPAC name is 2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid.

Molecular Properties

Compound Name2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid
PubChem CID22590659
Molecular FormulaC11H18N2O8
Molecular Weight306.27 g/mol
Exact Mass306.11
IUPAC Name2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid
SMILESCC(CNC(CC(=O)O)C(=O)O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O8/c1-5(13-7(11(20)21)3-9(16)17)4-12-6(10(18)19)2-8(14)15/h5-7,12-13H,2-4H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyHEHKKKJTGKDBEX-UHFFFAOYSA-N
XLogP-1.59
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.27
LogP ≤ 5-1.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid
CID 18394492
(2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid
CID 57178792
(2S)-2-(2-chloropropylamino)butanedioic acid
CID 87454603
2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid
CID 20776652
2-[(2-carboxy-2-hydroxyethyl)amino]butanedioic acid
CID 86177023
2-(1-iodoethylamino)butanedioic acid
CID 155084761
2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic acid
CID 59510977
(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid
CID 129078576
(2S)-2-[(3-amino-2-hydroxypropyl)amino]butanedioic acid
CID 131850253
2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid
CID 132518593
3-(2-hydroxypropylamino)-4-oxopentanoic acid
CID 82322643
3-amino-2-methylpropanoic acid;(2S)-2-(methylamino)butanedioic acid
CID 90177526

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid?
The IUPAC name of 2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid (CID 22590659) is 2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid.
What is the SMILES notation for 2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid?
The canonical SMILES for 2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid is CC(CNC(CC(=O)O)C(=O)O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid?
The InChIKey is HEHKKKJTGKDBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O8/c1-5(13-7(11(20)21)3-9(16)17)4-12-6(10(18)19)2-8(14)15/h5-7,12-13H,2-4H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid?
2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid has a molecular weight of 306.27 g/mol, XLogP of -1.59, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid is sourced from PubChem (CID 22590659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).