2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-methylpentanoic acid

C12H19NO3 — CID 24706596

IUPAC2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-methylpentanoic acid
SMILESC/C=C/C=C/C(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C12H19NO3/c1-4-6-7-8-10(14)13-11(12(15)16)9(3)5-2/h4,6-9,11H,5H2,1-3H3,(H,13,14)(H,15,16)/b6-4+,8-7+
InChIKeyXXMJBUOPOHNCOM-GFGVWQOPSA-N
MW225.29 g/mol
LogP1.73
Rot. Bonds6

About 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-methylpentanoic acid

2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-methylpentanoic acid (PubChem CID 24706596) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-methylpentanoic acid
PubChem CID24706596
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-methylpentanoic acid
SMILESC/C=C/C=C/C(=O)NC(C(=O)O)C(C)CC
InChIInChI=1S/C12H19NO3/c1-4-6-7-8-10(14)13-11(12(15)16)9(3)5-2/h4,6-9,11H,5H2,1-3H3,(H,13,14)(H,15,16)/b6-4+,8-7+
InChIKeyXXMJBUOPOHNCOM-GFGVWQOPSA-N
XLogP1.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

dapdiamide B
CID 45379388
(2E,4E)-2-methyl-hexa-2,4-dienoic acid (2'R,3'S)-allo-isoleucinol amide
CID 16091960
(2E,4E)-2-methyl-hexa-2,4-dienoic acid (2'S,3'S)-isoleucinol amide
CID 16091961
Boletocrocin B
CID 100927522
3-{[(2E)-4-amino-4-oxobut-2-enoyl]amino}-L-alanyl-L-isoleucine
CID 86583461
Boletocrocin A
CID 100927521
Boletocrocin C
CID 100927523
Boletocrocin D
CID 100927524
Boletocrocin F
CID 100927526
Boletocrocin G
CID 100927527
N-methacryl-oyl-l-leucine
CID 18649319
N-acryloyl l-leucine
CID 22826147

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-methylpentanoic acid (CID 24706596) is 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-methylpentanoic acid is C/C=C/C=C/C(=O)NC(C(=O)O)C(C)CC.
What is the InChIKey of 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-methylpentanoic acid?
The InChIKey is XXMJBUOPOHNCOM-GFGVWQOPSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-6-7-8-10(14)13-11(12(15)16)9(3)5-2/h4,6-9,11H,5H2,1-3H3,(H,13,14)(H,15,16)/b6-4+,8-7+.
What are the key properties of 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-methylpentanoic acid?
2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-methylpentanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 24706596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).