(2S)-2-(2-iminoethylamino)butanedioic acid

C6H10N2O4 — CID 175334286

IUPAC(2S)-2-(2-iminoethylamino)butanedioic acid
SMILES[H]/N=C/CN[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C6H10N2O4/c7-1-2-8-4(6(11)12)3-5(9)10/h1,4,7-8H,2-3H2,(H,9,10)(H,11,12)/b7-1+/t4-/m0/s1
InChIKeyLIEGGBDTZJGLGY-VWBMFRBOSA-N
MW174.16 g/mol
LogP-0.85
Rot. Bonds6

About (2S)-2-(2-iminoethylamino)butanedioic acid

(2S)-2-(2-iminoethylamino)butanedioic acid (PubChem CID 175334286) has the molecular formula C6H10N2O4 and a molecular weight of 174.16 g/mol. Its IUPAC name is (2S)-2-(2-iminoethylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(2-iminoethylamino)butanedioic acid
PubChem CID175334286
Molecular FormulaC6H10N2O4
Molecular Weight174.16 g/mol
Exact Mass174.06
IUPAC Name(2S)-2-(2-iminoethylamino)butanedioic acid
SMILES[H]/N=C/CN[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C6H10N2O4/c7-1-2-8-4(6(11)12)3-5(9)10/h1,4,7-8H,2-3H2,(H,9,10)(H,11,12)/b7-1+/t4-/m0/s1
InChIKeyLIEGGBDTZJGLGY-VWBMFRBOSA-N
XLogP-0.85
TPSA110.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-carboxy-2-hydroxyethyl)amino]butanedioic acid
CID 86177023
(2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid
CID 18394492
(2S)-2-(2-aminoethylamino)butanedioic acid;hydrochloride
CID 171935544
2-[2-[(1-carboxy-3-oxopropan-2-yl)amino]ethylamino]butanedioic acid
CID 144764828
(2S)-2-(2-chloropropylamino)butanedioic acid
CID 87454603
(2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid
CID 57178792
2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid
CID 20776652
2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid
CID 22590659
(2S)-2-[(3-amino-2-hydroxypropyl)amino]butanedioic acid
CID 131850253
disodium;bis(2-aminoethanol);(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
CID 134693657
4-oxo-3-(prop-2-enylamino)pentanoic acid
CID 82322653
2-[2-[2-[2-(1,2-dicarboxyethylamino)ethoxy]ethoxy]ethylamino]butanedioic acid;hydrochloride
CID 154696995

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-iminoethylamino)butanedioic acid?
The IUPAC name of (2S)-2-(2-iminoethylamino)butanedioic acid (CID 175334286) is (2S)-2-(2-iminoethylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(2-iminoethylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(2-iminoethylamino)butanedioic acid is [H]/N=C/CN[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(2-iminoethylamino)butanedioic acid?
The InChIKey is LIEGGBDTZJGLGY-VWBMFRBOSA-N. The full InChI is InChI=1S/C6H10N2O4/c7-1-2-8-4(6(11)12)3-5(9)10/h1,4,7-8H,2-3H2,(H,9,10)(H,11,12)/b7-1+/t4-/m0/s1.
What are the key properties of (2S)-2-(2-iminoethylamino)butanedioic acid?
(2S)-2-(2-iminoethylamino)butanedioic acid has a molecular weight of 174.16 g/mol, XLogP of -0.85, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-iminoethylamino)butanedioic acid is sourced from PubChem (CID 175334286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).