(E,5E)-2-acetamido-6-amino-5-ethylidene-4-oxooct-6-enoic acid

C12H18N2O4 — CID 138644192

IUPAC(E,5E)-2-acetamido-6-amino-5-ethylidene-4-oxooct-6-enoic acid
SMILESC/C=C(N)\C(=C/C)C(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-4-8(9(13)5-2)11(16)6-10(12(17)18)14-7(3)15/h4-5,10H,6,13H2,1-3H3,(H,14,15)(H,17,18)/b8-4+,9-5+
InChIKeyULIQZLOWGMVKRH-KBXRYBNXSA-N
MW254.29 g/mol
LogP0.34
Rot. Bonds6

About (E,5E)-2-acetamido-6-amino-5-ethylidene-4-oxooct-6-enoic acid

(E,5E)-2-acetamido-6-amino-5-ethylidene-4-oxooct-6-enoic acid (PubChem CID 138644192) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (E,5E)-2-acetamido-6-amino-5-ethylidene-4-oxooct-6-enoic acid.

Molecular Properties

Compound Name(E,5E)-2-acetamido-6-amino-5-ethylidene-4-oxooct-6-enoic acid
PubChem CID138644192
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(E,5E)-2-acetamido-6-amino-5-ethylidene-4-oxooct-6-enoic acid
SMILESC/C=C(N)\C(=C/C)C(=O)CC(NC(C)=O)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-4-8(9(13)5-2)11(16)6-10(12(17)18)14-7(3)15/h4-5,10H,6,13H2,1-3H3,(H,14,15)(H,17,18)/b8-4+,9-5+
InChIKeyULIQZLOWGMVKRH-KBXRYBNXSA-N
XLogP0.34
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.34
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'}

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Related Compounds

(2S)-2-amino-6-[[(2E,4E)-2,5-dimethyl-6-oxohepta-2,4-dienoyl]amino]hexanoic acid
CID 89083103
(5E,6E)-2-acetamido-6-amino-5-ethylidene-4-oxonona-6,8-dienoic acid
CID 132192368
(5E,6E)-2-acetamido-6-amino-4-oxo-5-prop-2-enylidenenona-6,8-dienoic acid
CID 135141018
(E,2S,5E)-2,6-diamino-5-ethylidene-4-oxooct-6-enoic acid
CID 135141147
(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
methane;(2S)-2-(methylamino)-6-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid
CID 158145845
methane;(2R)-2-(methylamino)-6-[[(E)-4-oxopent-2-enoyl]amino]hexanoic acid
CID 158145846

Frequently Asked Questions

What is the IUPAC name of (E,5E)-2-acetamido-6-amino-5-ethylidene-4-oxooct-6-enoic acid?
The IUPAC name of (E,5E)-2-acetamido-6-amino-5-ethylidene-4-oxooct-6-enoic acid (CID 138644192) is (E,5E)-2-acetamido-6-amino-5-ethylidene-4-oxooct-6-enoic acid.
What is the SMILES notation for (E,5E)-2-acetamido-6-amino-5-ethylidene-4-oxooct-6-enoic acid?
The canonical SMILES for (E,5E)-2-acetamido-6-amino-5-ethylidene-4-oxooct-6-enoic acid is C/C=C(N)\C(=C/C)C(=O)CC(NC(C)=O)C(=O)O.
What is the InChIKey of (E,5E)-2-acetamido-6-amino-5-ethylidene-4-oxooct-6-enoic acid?
The InChIKey is ULIQZLOWGMVKRH-KBXRYBNXSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-8(9(13)5-2)11(16)6-10(12(17)18)14-7(3)15/h4-5,10H,6,13H2,1-3H3,(H,14,15)(H,17,18)/b8-4+,9-5+.
What are the key properties of (E,5E)-2-acetamido-6-amino-5-ethylidene-4-oxooct-6-enoic acid?
(E,5E)-2-acetamido-6-amino-5-ethylidene-4-oxooct-6-enoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5E)-2-acetamido-6-amino-5-ethylidene-4-oxooct-6-enoic acid is sourced from PubChem (CID 138644192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).