(2S)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid

C10H15NO6 — CID 88721652

IUPAC(2S)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid
SMILESCCOC(=O)C=C(C)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C10H15NO6/c1-3-17-9(14)4-6(2)11-7(10(15)16)5-8(12)13/h4,7,11H,3,5H2,1-2H3,(H,12,13)(H,15,16)/t7-/m0/s1
InChIKeyFJIDAOURUMZELJ-ZETCQYMHSA-N
MW245.23 g/mol
LogP-0.03
Rot. Bonds7

About (2S)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid

(2S)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid (PubChem CID 88721652) has the molecular formula C10H15NO6 and a molecular weight of 245.23 g/mol. Its IUPAC name is (2S)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid
PubChem CID88721652
Molecular FormulaC10H15NO6
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Name(2S)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid
SMILESCCOC(=O)C=C(C)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C10H15NO6/c1-3-17-9(14)4-6(2)11-7(10(15)16)5-8(12)13/h4,7,11H,3,5H2,1-2H3,(H,12,13)(H,15,16)/t7-/m0/s1
InChIKeyFJIDAOURUMZELJ-ZETCQYMHSA-N
XLogP-0.03
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (2S)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid (CID 88721652) is (2S)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid is CCOC(=O)C=C(C)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid?
The InChIKey is FJIDAOURUMZELJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15NO6/c1-3-17-9(14)4-6(2)11-7(10(15)16)5-8(12)13/h4,7,11H,3,5H2,1-2H3,(H,12,13)(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid?
(2S)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid has a molecular weight of 245.23 g/mol, XLogP of -0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]butanedioic acid is sourced from PubChem (CID 88721652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).