(2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-(2,3,4,5,6-pentadeuteriocyclohexa-1,4-dien-1-yl)acetic acid

C13H17NO4 — CID 169443910

IUPAC(2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-(2,3,4,5,6-pentadeuteriocyclohexa-1,4-dien-1-yl)acetic acid
SMILES[2H]C1=C([2H])C([2H])C([C@@H](N/C(C)=C/C(=O)OC)C(=O)O)=C([2H])C1[2H]
InChIInChI=1S/C13H17NO4/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10/h3-4,7-8,12,14H,5-6H2,1-2H3,(H,16,17)/b9-8+/t12-/m1/s1/i3D,4D,5D,6D,7D/t5?,6?,12-
InChIKeyKLSJALAGRWLJNT-MYWDCIMWSA-N
MW256.31 g/mol
LogP1.38
Rot. Bonds5

About (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-(2,3,4,5,6-pentadeuteriocyclohexa-1,4-dien-1-yl)acetic acid

(2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-(2,3,4,5,6-pentadeuteriocyclohexa-1,4-dien-1-yl)acetic acid (PubChem CID 169443910) has the molecular formula C13H17NO4 and a molecular weight of 256.31 g/mol. Its IUPAC name is (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-(2,3,4,5,6-pentadeuteriocyclohexa-1,4-dien-1-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-(2,3,4,5,6-pentadeuteriocyclohexa-1,4-dien-1-yl)acetic acid
PubChem CID169443910
Molecular FormulaC13H17NO4
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Name(2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-(2,3,4,5,6-pentadeuteriocyclohexa-1,4-dien-1-yl)acetic acid
SMILES[2H]C1=C([2H])C([2H])C([C@@H](N/C(C)=C/C(=O)OC)C(=O)O)=C([2H])C1[2H]
InChIInChI=1S/C13H17NO4/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10/h3-4,7-8,12,14H,5-6H2,1-2H3,(H,16,17)/b9-8+/t12-/m1/s1/i3D,4D,5D,6D,7D/t5?,6?,12-
InChIKeyKLSJALAGRWLJNT-MYWDCIMWSA-N
XLogP1.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-(2,3,4,5,6-pentadeuteriocyclohexa-1,4-dien-1-yl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-(2,3,4,5,6-pentadeuteriocyclohexa-1,4-dien-1-yl)acetic acid?
The IUPAC name of (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-(2,3,4,5,6-pentadeuteriocyclohexa-1,4-dien-1-yl)acetic acid (CID 169443910) is (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-(2,3,4,5,6-pentadeuteriocyclohexa-1,4-dien-1-yl)acetic acid.
What is the SMILES notation for (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-(2,3,4,5,6-pentadeuteriocyclohexa-1,4-dien-1-yl)acetic acid?
The canonical SMILES for (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-(2,3,4,5,6-pentadeuteriocyclohexa-1,4-dien-1-yl)acetic acid is [2H]C1=C([2H])C([2H])C([C@@H](N/C(C)=C/C(=O)OC)C(=O)O)=C([2H])C1[2H].
What is the InChIKey of (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-(2,3,4,5,6-pentadeuteriocyclohexa-1,4-dien-1-yl)acetic acid?
The InChIKey is KLSJALAGRWLJNT-MYWDCIMWSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10/h3-4,7-8,12,14H,5-6H2,1-2H3,(H,16,17)/b9-8+/t12-/m1/s1/i3D,4D,5D,6D,7D/t5?,6?,12-.
What are the key properties of (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-(2,3,4,5,6-pentadeuteriocyclohexa-1,4-dien-1-yl)acetic acid?
(2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-(2,3,4,5,6-pentadeuteriocyclohexa-1,4-dien-1-yl)acetic acid has a molecular weight of 256.31 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(E)-4-methoxy-4-oxobut-2-en-2-yl]amino]-2-(2,3,4,5,6-pentadeuteriocyclohexa-1,4-dien-1-yl)acetic acid is sourced from PubChem (CID 169443910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).