potassium (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoate

C11H17KN2O5 — CID 72712279

IUPACpotassium (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoate
SMILESCCOC(=O)/C=C(/C)N[C@H](CC(=O)NC)C(=O)[O-].[K+]
InChIInChI=1S/C11H18N2O5.K/c1-4-18-10(15)5-7(2)13-8(11(16)17)6-9(14)12-3;/h5,8,13H,4,6H2,1-3H3,(H,12,14)(H,16,17);/q;+1/p-1/b7-5-;/t8-;/m1./s1
InChIKeyOTATVRACDVZZGH-NSJKNYMQSA-M
MW296.36 g/mol
LogP-4.70
Rot. Bonds7

About potassium (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoate

potassium (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoate (PubChem CID 72712279) has the molecular formula C11H17KN2O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is potassium (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound Namepotassium (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoate
PubChem CID72712279
Molecular FormulaC11H17KN2O5
Molecular Weight296.36 g/mol
Exact Mass296.08
IUPAC Namepotassium (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoate
SMILESCCOC(=O)/C=C(/C)N[C@H](CC(=O)NC)C(=O)[O-].[K+]
InChIInChI=1S/C11H18N2O5.K/c1-4-18-10(15)5-7(2)13-8(11(16)17)6-9(14)12-3;/h5,8,13H,4,6H2,1-3H3,(H,12,14)(H,16,17);/q;+1/p-1/b7-5-;/t8-;/m1./s1
InChIKeyOTATVRACDVZZGH-NSJKNYMQSA-M
XLogP-4.70
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 5-4.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 potassium (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoate?
The IUPAC name of potassium (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoate (CID 72712279) is potassium (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for potassium (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoate?
The canonical SMILES for potassium (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoate is CCOC(=O)/C=C(/C)N[C@H](CC(=O)NC)C(=O)[O-].[K+].
What is the InChIKey of potassium (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoate?
The InChIKey is OTATVRACDVZZGH-NSJKNYMQSA-M. The full InChI is InChI=1S/C11H18N2O5.K/c1-4-18-10(15)5-7(2)13-8(11(16)17)6-9(14)12-3;/h5,8,13H,4,6H2,1-3H3,(H,12,14)(H,16,17);/q;+1/p-1/b7-5-;/t8-;/m1./s1.
What are the key properties of potassium (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoate?
potassium (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoate has a molecular weight of 296.36 g/mol, XLogP of -4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 72712279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).