disodium;(2S)-2-[[(E)-4-oxopent-2-en-2-yl]amino]butanedioate

C9H11NNa2O5 — CID 88658660

IUPACdisodium;(2S)-2-[[(E)-4-oxopent-2-en-2-yl]amino]butanedioate
SMILESCC(=O)/C=C(\C)N[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C9H13NO5.2Na/c1-5(3-6(2)11)10-7(9(14)15)4-8(12)13;;/h3,7,10H,4H2,1-2H3,(H,12,13)(H,14,15);;/q;2*+1/p-2/b5-3+;;/t7-;;/m0../s1
InChIKeyHGTJYQJPDOGRGI-FIBSENMISA-L
MW259.17 g/mol
LogP-8.66
Rot. Bonds6

About disodium;(2S)-2-[[(E)-4-oxopent-2-en-2-yl]amino]butanedioate

disodium;(2S)-2-[[(E)-4-oxopent-2-en-2-yl]amino]butanedioate (PubChem CID 88658660) has the molecular formula C9H11NNa2O5 and a molecular weight of 259.17 g/mol. Its IUPAC name is disodium;(2S)-2-[[(E)-4-oxopent-2-en-2-yl]amino]butanedioate.

Molecular Properties

Compound Namedisodium;(2S)-2-[[(E)-4-oxopent-2-en-2-yl]amino]butanedioate
PubChem CID88658660
Molecular FormulaC9H11NNa2O5
Molecular Weight259.17 g/mol
Exact Mass259.04
IUPAC Namedisodium;(2S)-2-[[(E)-4-oxopent-2-en-2-yl]amino]butanedioate
SMILESCC(=O)/C=C(\C)N[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C9H13NO5.2Na/c1-5(3-6(2)11)10-7(9(14)15)4-8(12)13;;/h3,7,10H,4H2,1-2H3,(H,12,13)(H,14,15);;/q;2*+1/p-2/b5-3+;;/t7-;;/m0../s1
InChIKeyHGTJYQJPDOGRGI-FIBSENMISA-L
XLogP-8.66
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 5-8.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze disodium;(2S)-2-[[(E)-4-oxopent-2-en-2-yl]amino]butanedioate with MolForge

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Related Compounds

(2S)-2-(carbamoylamino)butanedioate
CID 5460257
calcium 2-(carbamoylamino)butanedioate
CID 156759447
calcium;sodium;2-[(2-carboxy-1-carboxylatoethyl)amino]butanedioate
CID 175697415
2-[(2-aminoacetyl)amino]butanedioate
CID 22257641
bis(cobalt(2+));2-(1,2-dicarboxylatoethylamino)butanedioate
CID 175697407
2-(1,2-dicarboxylatoethylamino)butanedioate;bis(manganese(2+))
CID 87472232
dicalcium;2-(1,2-dicarboxylatoethylamino)butanedioate
CID 176895513
dipotassium;(2S)-2-(dodecanoylamino)butanedioate
CID 87121612
disodium;(2S)-2-[(2-phosphonoacetyl)amino]butanedioate
CID 14083904
2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 22352296
octasodium;2-[[2-[2-[bis[2-(1,2-dicarboxylatoethylamino)-2-oxoethyl]amino]ethyl-[2-(1,2-dicarboxylatoethylamino)-2-oxoethyl]amino]acetyl]amino]butanedioate
CID 169006510
(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]butanedioate
CID 7009607

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-[[(E)-4-oxopent-2-en-2-yl]amino]butanedioate?
The IUPAC name of disodium;(2S)-2-[[(E)-4-oxopent-2-en-2-yl]amino]butanedioate (CID 88658660) is disodium;(2S)-2-[[(E)-4-oxopent-2-en-2-yl]amino]butanedioate.
What is the SMILES notation for disodium;(2S)-2-[[(E)-4-oxopent-2-en-2-yl]amino]butanedioate?
The canonical SMILES for disodium;(2S)-2-[[(E)-4-oxopent-2-en-2-yl]amino]butanedioate is CC(=O)/C=C(\C)N[C@@H](CC(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-[[(E)-4-oxopent-2-en-2-yl]amino]butanedioate?
The InChIKey is HGTJYQJPDOGRGI-FIBSENMISA-L. The full InChI is InChI=1S/C9H13NO5.2Na/c1-5(3-6(2)11)10-7(9(14)15)4-8(12)13;;/h3,7,10H,4H2,1-2H3,(H,12,13)(H,14,15);;/q;2*+1/p-2/b5-3+;;/t7-;;/m0../s1.
What are the key properties of disodium;(2S)-2-[[(E)-4-oxopent-2-en-2-yl]amino]butanedioate?
disodium;(2S)-2-[[(E)-4-oxopent-2-en-2-yl]amino]butanedioate has a molecular weight of 259.17 g/mol, XLogP of -8.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-[[(E)-4-oxopent-2-en-2-yl]amino]butanedioate is sourced from PubChem (CID 88658660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).