(5E,6E)-2-acetamido-6-amino-4-oxo-5-prop-2-enylidenenona-6,8-dienoic acid

C14H18N2O4 — CID 135141018

IUPAC(5E,6E)-2-acetamido-6-amino-4-oxo-5-prop-2-enylidenenona-6,8-dienoic acid
SMILESC=C/C=C(N)\C(=C/C=C)C(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C14H18N2O4/c1-4-6-10(11(15)7-5-2)13(18)8-12(14(19)20)16-9(3)17/h4-7,12H,1-2,8,15H2,3H3,(H,16,17)(H,19,20)/b10-6+,11-7+
InChIKeyQDGALEKWXDXTAV-JMQWPVDRSA-N
MW278.31 g/mol
LogP0.68
Rot. Bonds8

About (5E,6E)-2-acetamido-6-amino-4-oxo-5-prop-2-enylidenenona-6,8-dienoic acid

(5E,6E)-2-acetamido-6-amino-4-oxo-5-prop-2-enylidenenona-6,8-dienoic acid (PubChem CID 135141018) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (5E,6E)-2-acetamido-6-amino-4-oxo-5-prop-2-enylidenenona-6,8-dienoic acid.

Molecular Properties

Compound Name(5E,6E)-2-acetamido-6-amino-4-oxo-5-prop-2-enylidenenona-6,8-dienoic acid
PubChem CID135141018
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(5E,6E)-2-acetamido-6-amino-4-oxo-5-prop-2-enylidenenona-6,8-dienoic acid
SMILESC=C/C=C(N)\C(=C/C=C)C(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C14H18N2O4/c1-4-6-10(11(15)7-5-2)13(18)8-12(14(19)20)16-9(3)17/h4-7,12H,1-2,8,15H2,3H3,(H,16,17)(H,19,20)/b10-6+,11-7+
InChIKeyQDGALEKWXDXTAV-JMQWPVDRSA-N
XLogP0.68
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5E,6E)-2-acetamido-6-amino-4-oxo-5-prop-2-enylidenenona-6,8-dienoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-6-[[(2E,4E)-2,5-dimethyl-6-oxohepta-2,4-dienoyl]amino]hexanoic acid
CID 89083103
(2S,5E,6E)-2,6-diamino-5-ethylidene-4-oxonona-6,8-dienoic acid
CID 132192366
(5E,6E)-2-acetamido-6-amino-5-ethylidene-4-oxonona-6,8-dienoic acid
CID 132192368
(E,5E)-2-acetamido-6-amino-5-ethylidene-4-oxooct-6-enoic acid
CID 138644192
(2S)-2-[[2-(3-acetyl-2-oxo-1-pyridinyl)acetyl]amino]-6-aminohexanoic acid
CID 141307771
2-Amino-3-[2,3-bis(ethenyl)-6-oxo-1-(2-oxopropyl)-4-pyridinyl]propanoic acid
CID 144148155
(2R)-2-(methylamino)-6-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid
CID 155654903
(2S)-6-(methylamino)-2-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid
CID 155654908
(2R)-6-(methylamino)-2-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid
CID 155654909
(2S)-2-(methylamino)-6-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid
CID 155654917
(2S)-6-(cyclooctatetraenecarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 156391897
2-(Tert-butylamino)-6-(cyclooctatetraenecarbonylamino)hexanoic acid
CID 156413046

Frequently Asked Questions

What is the IUPAC name of (5E,6E)-2-acetamido-6-amino-4-oxo-5-prop-2-enylidenenona-6,8-dienoic acid?
The IUPAC name of (5E,6E)-2-acetamido-6-amino-4-oxo-5-prop-2-enylidenenona-6,8-dienoic acid (CID 135141018) is (5E,6E)-2-acetamido-6-amino-4-oxo-5-prop-2-enylidenenona-6,8-dienoic acid.
What is the SMILES notation for (5E,6E)-2-acetamido-6-amino-4-oxo-5-prop-2-enylidenenona-6,8-dienoic acid?
The canonical SMILES for (5E,6E)-2-acetamido-6-amino-4-oxo-5-prop-2-enylidenenona-6,8-dienoic acid is C=C/C=C(N)\C(=C/C=C)C(=O)CC(NC(C)=O)C(=O)O.
What is the InChIKey of (5E,6E)-2-acetamido-6-amino-4-oxo-5-prop-2-enylidenenona-6,8-dienoic acid?
The InChIKey is QDGALEKWXDXTAV-JMQWPVDRSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-4-6-10(11(15)7-5-2)13(18)8-12(14(19)20)16-9(3)17/h4-7,12H,1-2,8,15H2,3H3,(H,16,17)(H,19,20)/b10-6+,11-7+.
What are the key properties of (5E,6E)-2-acetamido-6-amino-4-oxo-5-prop-2-enylidenenona-6,8-dienoic acid?
(5E,6E)-2-acetamido-6-amino-4-oxo-5-prop-2-enylidenenona-6,8-dienoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,6E)-2-acetamido-6-amino-4-oxo-5-prop-2-enylidenenona-6,8-dienoic acid is sourced from PubChem (CID 135141018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).