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

C12H19NO3 — CID 43467877

IUPAC2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3,3-dimethylbutanoic acid
SMILESC/C=C/C=C/C(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H19NO3/c1-5-6-7-8-9(14)13-10(11(15)16)12(2,3)4/h5-8,10H,1-4H3,(H,13,14)(H,15,16)/b6-5+,8-7+
InChIKeyMXBXBXKWCMPOPH-BSWSSELBSA-N
MW225.29 g/mol
LogP1.73
Rot. Bonds4

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

2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 43467877) 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]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3,3-dimethylbutanoic acid
PubChem CID43467877
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3,3-dimethylbutanoic acid
SMILESC/C=C/C=C/C(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H19NO3/c1-5-6-7-8-9(14)13-10(11(15)16)12(2,3)4/h5-8,10H,1-4H3,(H,13,14)(H,15,16)/b6-5+,8-7+
InChIKeyMXBXBXKWCMPOPH-BSWSSELBSA-N
XLogP1.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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

(2S)-3,3-dimethyl-2-(3-methylbut-2-enoylamino)butanoic acid
CID 61143379
(2S)-2-(hexa-2,4-dienoylamino)butanedioic acid
CID 114287498
N-(1-hydroxy-4,4-dimethylpentan-3-yl)hexa-2,4-dienamide
CID 106353216
tert-butyl (2R)-2-[[(4E)-hexa-2,4-dienoyl]amino]propanoate
CID 81004460
(2S,3S)-2-(hexa-2,4-dienoylamino)-3-methylpentanoic acid
CID 61132393
N-(1-hydroxy-3-methylbutan-2-yl)hexa-2,4-dienamide
CID 79252380
N-butan-2-ylhexa-2,4-dienamide
CID 76545623
2-(hexa-2,4-dienoylamino)-2,3-dimethylbutanoic acid
CID 103925867
3,3-dimethyl-2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43467710
carbanide;(2S)-2-(carboxyamino)-3,3-dimethylbutanoic acid;cerium(3+)
CID 166560279
2-cyclohexyl-2-[[(2E,4E)-hexa-2,4-dienoyl]amino]acetic acid
CID 54901724
(2R)-2-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-3-[(2Z,4E)-hexa-2,4-dienoyl]sulfanylpropanoic acid
CID 163123713

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3,3-dimethylbutanoic acid (CID 43467877) is 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3,3-dimethylbutanoic acid is C/C=C/C=C/C(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is MXBXBXKWCMPOPH-BSWSSELBSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-6-7-8-9(14)13-10(11(15)16)12(2,3)4/h5-8,10H,1-4H3,(H,13,14)(H,15,16)/b6-5+,8-7+.
What are the key properties of 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3,3-dimethylbutanoic acid?
2-[[(2E,4E)-hexa-2,4-dienoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.73, 4 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]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 43467877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).