(2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid

C14H19NO4 — CID 102269127

IUPAC(2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid
SMILESCCOC(=O)/C=C(/C)N[C@@H](C(=O)O)C1=CCC=CC1
InChIInChI=1S/C14H19NO4/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11/h4-5,8-9,13,15H,3,6-7H2,1-2H3,(H,17,18)/b10-9-/t13-/m1/s1
InChIKeyVJKNZMGRRRECHM-ASCRHOAZSA-N
MW265.31 g/mol
LogP1.77
Rot. Bonds6

About (2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid

(2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid (PubChem CID 102269127) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid
PubChem CID102269127
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid
SMILESCCOC(=O)/C=C(/C)N[C@@H](C(=O)O)C1=CCC=CC1
InChIInChI=1S/C14H19NO4/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11/h4-5,8-9,13,15H,3,6-7H2,1-2H3,(H,17,18)/b10-9-/t13-/m1/s1
InChIKeyVJKNZMGRRRECHM-ASCRHOAZSA-N
XLogP1.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.77
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid?
The IUPAC name of (2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid (CID 102269127) is (2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid?
The canonical SMILES for (2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid is CCOC(=O)/C=C(/C)N[C@@H](C(=O)O)C1=CCC=CC1.
What is the InChIKey of (2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid?
The InChIKey is VJKNZMGRRRECHM-ASCRHOAZSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-19-12(16)9-10(2)15-13(14(17)18)11-7-5-4-6-8-11/h4-5,8-9,13,15H,3,6-7H2,1-2H3,(H,17,18)/b10-9-/t13-/m1/s1.
What are the key properties of (2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid?
(2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid has a molecular weight of 265.31 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid is sourced from PubChem (CID 102269127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).