(2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoic acid

C11H18N2O5 — CID 72712280

IUPAC(2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoic acid
SMILESCCOC(=O)/C=C(/C)N[C@H](CC(=O)NC)C(=O)O
InChIInChI=1S/C11H18N2O5/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)/b7-5-/t8-/m1/s1
InChIKeyWDXVKNSVXJMNRI-GRKOMRHMSA-N
MW258.27 g/mol
LogP-0.37
Rot. Bonds7

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

(2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoic acid (PubChem CID 72712280) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoic acid
PubChem CID72712280
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name(2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoic acid
SMILESCCOC(=O)/C=C(/C)N[C@H](CC(=O)NC)C(=O)O
InChIInChI=1S/C11H18N2O5/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)/b7-5-/t8-/m1/s1
InChIKeyWDXVKNSVXJMNRI-GRKOMRHMSA-N
XLogP-0.37
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.37
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 (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoic acid (CID 72712280) is (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoic acid is CCOC(=O)/C=C(/C)N[C@H](CC(=O)NC)C(=O)O.
What is the InChIKey of (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoic acid?
The InChIKey is WDXVKNSVXJMNRI-GRKOMRHMSA-N. The full InChI is InChI=1S/C11H18N2O5/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)/b7-5-/t8-/m1/s1.
What are the key properties of (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoic acid?
(2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoic acid has a molecular weight of 258.27 g/mol, XLogP of -0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-4-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 72712280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).