(2S)-2-amino-6-[[(2E,4E)-2,5-dimethyl-6-oxohepta-2,4-dienoyl]amino]hexanoic acid

C15H24N2O4 — CID 89083103

IUPAC(2S)-2-amino-6-[[(2E,4E)-2,5-dimethyl-6-oxohepta-2,4-dienoyl]amino]hexanoic acid
SMILESCC(=O)/C(C)=C/C=C(\C)C(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C15H24N2O4/c1-10(12(3)18)7-8-11(2)14(19)17-9-5-4-6-13(16)15(20)21/h7-8,13H,4-6,9,16H2,1-3H3,(H,17,19)(H,20,21)/b10-7+,11-8+/t13-/m0/s1
InChIKeyUOABZEXPNRIZBM-IMBJYARUSA-N
MW296.37 g/mol
LogP1.17
Rot. Bonds9

About (2S)-2-amino-6-[[(2E,4E)-2,5-dimethyl-6-oxohepta-2,4-dienoyl]amino]hexanoic acid

(2S)-2-amino-6-[[(2E,4E)-2,5-dimethyl-6-oxohepta-2,4-dienoyl]amino]hexanoic acid (PubChem CID 89083103) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is (2S)-2-amino-6-[[(2E,4E)-2,5-dimethyl-6-oxohepta-2,4-dienoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[(2E,4E)-2,5-dimethyl-6-oxohepta-2,4-dienoyl]amino]hexanoic acid
PubChem CID89083103
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name(2S)-2-amino-6-[[(2E,4E)-2,5-dimethyl-6-oxohepta-2,4-dienoyl]amino]hexanoic acid
SMILESCC(=O)/C(C)=C/C=C(\C)C(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C15H24N2O4/c1-10(12(3)18)7-8-11(2)14(19)17-9-5-4-6-13(16)15(20)21/h7-8,13H,4-6,9,16H2,1-3H3,(H,17,19)(H,20,21)/b10-7+,11-8+/t13-/m0/s1
InChIKeyUOABZEXPNRIZBM-IMBJYARUSA-N
XLogP1.17
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[(2E,4E)-2,5-dimethyl-6-oxohepta-2,4-dienoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[(2E,4E)-2,5-dimethyl-6-oxohepta-2,4-dienoyl]amino]hexanoic acid (CID 89083103) is (2S)-2-amino-6-[[(2E,4E)-2,5-dimethyl-6-oxohepta-2,4-dienoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[(2E,4E)-2,5-dimethyl-6-oxohepta-2,4-dienoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[(2E,4E)-2,5-dimethyl-6-oxohepta-2,4-dienoyl]amino]hexanoic acid is CC(=O)/C(C)=C/C=C(\C)C(=O)NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[[(2E,4E)-2,5-dimethyl-6-oxohepta-2,4-dienoyl]amino]hexanoic acid?
The InChIKey is UOABZEXPNRIZBM-IMBJYARUSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-10(12(3)18)7-8-11(2)14(19)17-9-5-4-6-13(16)15(20)21/h7-8,13H,4-6,9,16H2,1-3H3,(H,17,19)(H,20,21)/b10-7+,11-8+/t13-/m0/s1.
What are the key properties of (2S)-2-amino-6-[[(2E,4E)-2,5-dimethyl-6-oxohepta-2,4-dienoyl]amino]hexanoic acid?
(2S)-2-amino-6-[[(2E,4E)-2,5-dimethyl-6-oxohepta-2,4-dienoyl]amino]hexanoic acid has a molecular weight of 296.37 g/mol, XLogP of 1.17, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[(2E,4E)-2,5-dimethyl-6-oxohepta-2,4-dienoyl]amino]hexanoic acid is sourced from PubChem (CID 89083103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).