5-amino-2-[[(E)-but-2-enoyl]amino]-5-oxopentanoic acid

C9H14N2O4 — CID 24695548

IUPAC5-amino-2-[[(E)-but-2-enoyl]amino]-5-oxopentanoic acid
SMILESC/C=C/C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-2-3-8(13)11-6(9(14)15)4-5-7(10)12/h2-3,6H,4-5H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/b3-2+
InChIKeyDEMKMJPDDRKLJQ-NSCUHMNNSA-N
MW214.22 g/mol
LogP-0.60
Rot. Bonds6

About 5-amino-2-[[(E)-but-2-enoyl]amino]-5-oxopentanoic acid

5-amino-2-[[(E)-but-2-enoyl]amino]-5-oxopentanoic acid (PubChem CID 24695548) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 5-amino-2-[[(E)-but-2-enoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[(E)-but-2-enoyl]amino]-5-oxopentanoic acid
PubChem CID24695548
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name5-amino-2-[[(E)-but-2-enoyl]amino]-5-oxopentanoic acid
SMILESC/C=C/C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C9H14N2O4/c1-2-3-8(13)11-6(9(14)15)4-5-7(10)12/h2-3,6H,4-5H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/b3-2+
InChIKeyDEMKMJPDDRKLJQ-NSCUHMNNSA-N
XLogP-0.60
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[(E)-but-2-enoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[(E)-but-2-enoyl]amino]-5-oxopentanoic acid (CID 24695548) is 5-amino-2-[[(E)-but-2-enoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[(E)-but-2-enoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[(E)-but-2-enoyl]amino]-5-oxopentanoic acid is C/C=C/C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[(E)-but-2-enoyl]amino]-5-oxopentanoic acid?
The InChIKey is DEMKMJPDDRKLJQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-2-3-8(13)11-6(9(14)15)4-5-7(10)12/h2-3,6H,4-5H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/b3-2+.
What are the key properties of 5-amino-2-[[(E)-but-2-enoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[(E)-but-2-enoyl]amino]-5-oxopentanoic acid has a molecular weight of 214.22 g/mol, XLogP of -0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[(E)-but-2-enoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 24695548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).