(2S)-2-(1,2-dicarboxyethylideneamino)butanedioic acid

C8H9NO8 — CID 151492751

IUPAC(2S)-2-(1,2-dicarboxyethylideneamino)butanedioic acid
SMILESO=C(O)C/C(=N\[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C8H9NO8/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13/h3H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/b9-4+/t3-/m0/s1
InChIKeyPOUPOAMMJGZBST-SKYAAQEBSA-N
MW247.16 g/mol
LogP-1.09
Rot. Bonds7

About (2S)-2-(1,2-dicarboxyethylideneamino)butanedioic acid

(2S)-2-(1,2-dicarboxyethylideneamino)butanedioic acid (PubChem CID 151492751) has the molecular formula C8H9NO8 and a molecular weight of 247.16 g/mol. Its IUPAC name is (2S)-2-(1,2-dicarboxyethylideneamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(1,2-dicarboxyethylideneamino)butanedioic acid
PubChem CID151492751
Molecular FormulaC8H9NO8
Molecular Weight247.16 g/mol
Exact Mass247.03
IUPAC Name(2S)-2-(1,2-dicarboxyethylideneamino)butanedioic acid
SMILESO=C(O)C/C(=N\[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C8H9NO8/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13/h3H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/b9-4+/t3-/m0/s1
InChIKeyPOUPOAMMJGZBST-SKYAAQEBSA-N
XLogP-1.09
TPSA161.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1-amino-2,2-dihydroxyethylidene)amino]butanedioic acid
CID 57229232
2-(benzhydrylideneamino)butanedioic acid
CID 87406394
2-oxidoiminobutanedioic acid
CID 141076392
2-isocyanatobutanedioic acid
CID 18517516
sodium;butanedioic acid;hydride;2-hydroxyiminobutanedioic acid
CID 172995218
2-phosphanylbutanedioic acid
CID 19911180
ethene;2-(methylamino)butanedioic acid
CID 174781740
(2S)-2-ethylbutanedioic acid
CID 6997245
3-oxobutane-1,1,4-tricarboxylic acid;propanedioic acid
CID 87405277
CID 170842918
CID 170842918
2-(3,3-dihydroxypropylidene)butanedioic acid
CID 54200754
propanedioic acid;terbium
CID 87785742

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,2-dicarboxyethylideneamino)butanedioic acid?
The IUPAC name of (2S)-2-(1,2-dicarboxyethylideneamino)butanedioic acid (CID 151492751) is (2S)-2-(1,2-dicarboxyethylideneamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(1,2-dicarboxyethylideneamino)butanedioic acid?
The canonical SMILES for (2S)-2-(1,2-dicarboxyethylideneamino)butanedioic acid is O=C(O)C/C(=N\[C@@H](CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(1,2-dicarboxyethylideneamino)butanedioic acid?
The InChIKey is POUPOAMMJGZBST-SKYAAQEBSA-N. The full InChI is InChI=1S/C8H9NO8/c10-5(11)1-3(7(14)15)9-4(8(16)17)2-6(12)13/h3H,1-2H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/b9-4+/t3-/m0/s1.
What are the key properties of (2S)-2-(1,2-dicarboxyethylideneamino)butanedioic acid?
(2S)-2-(1,2-dicarboxyethylideneamino)butanedioic acid has a molecular weight of 247.16 g/mol, XLogP of -1.09, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,2-dicarboxyethylideneamino)butanedioic acid is sourced from PubChem (CID 151492751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).