(2E)-2-[(E)-2-amino-2-(2-methylpropanoylamino)ethenyl]penta-2,4-dienoic acid

C11H16N2O3 — CID 163636212

IUPAC(2E)-2-[(E)-2-amino-2-(2-methylpropanoylamino)ethenyl]penta-2,4-dienoic acid
SMILESC=C/C=C(\C=C(/N)NC(=O)C(C)C)C(=O)O
InChIInChI=1S/C11H16N2O3/c1-4-5-8(11(15)16)6-9(12)13-10(14)7(2)3/h4-7H,1,12H2,2-3H3,(H,13,14)(H,15,16)/b8-5+,9-6+
InChIKeyIAHZLSJVNVLZTH-XVYDYJIPSA-N
MW224.26 g/mol
LogP0.76
Rot. Bonds5

About (2E)-2-[(E)-2-amino-2-(2-methylpropanoylamino)ethenyl]penta-2,4-dienoic acid

(2E)-2-[(E)-2-amino-2-(2-methylpropanoylamino)ethenyl]penta-2,4-dienoic acid (PubChem CID 163636212) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is (2E)-2-[(E)-2-amino-2-(2-methylpropanoylamino)ethenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-2-[(E)-2-amino-2-(2-methylpropanoylamino)ethenyl]penta-2,4-dienoic acid
PubChem CID163636212
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name(2E)-2-[(E)-2-amino-2-(2-methylpropanoylamino)ethenyl]penta-2,4-dienoic acid
SMILESC=C/C=C(\C=C(/N)NC(=O)C(C)C)C(=O)O
InChIInChI=1S/C11H16N2O3/c1-4-5-8(11(15)16)6-9(12)13-10(14)7(2)3/h4-7H,1,12H2,2-3H3,(H,13,14)(H,15,16)/b8-5+,9-6+
InChIKeyIAHZLSJVNVLZTH-XVYDYJIPSA-N
XLogP0.76
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-carbamoyl-2-methylpropanamide
CID 541584
2-(2-methylpropanoylamino)but-2-enamide
CID 57262918
(2E)-2-[(E)-2-methyl-3-[2-methylpropyl(2-oxopropyl)amino]prop-1-enyl]penta-2,4-dienoic acid
CID 126755511
chloroform;(Z)-3-(2-methylpropanoylamino)but-2-enamide
CID 88774362
N-ethenoxy-2-methylpropanamide
CID 174437666
(3E,5E)-5-amino-3-ethenyl-2-oxoocta-3,5,7-trienoic acid;ethane
CID 143019358
[(2Z)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]penta-2,4-dienylidene]nickel
CID 156733186
N'-[(E)-1-amino-2-cyanoethenyl]-2-methylpropanehydrazide
CID 15879887
methyl N-[(3Z)-2-methylhexa-3,5-dien-3-yl]carbamate
CID 163468684
(2-methylpropanoylamino) prop-2-enoate
CID 176734642
2-methyl-N-prop-2-enylpropanamide;dihydrochloride
CID 174572104
N-[(1E)-buta-1,3-dienyl]-2-methylpropanamide
CID 89223729

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-2-amino-2-(2-methylpropanoylamino)ethenyl]penta-2,4-dienoic acid?
The IUPAC name of (2E)-2-[(E)-2-amino-2-(2-methylpropanoylamino)ethenyl]penta-2,4-dienoic acid (CID 163636212) is (2E)-2-[(E)-2-amino-2-(2-methylpropanoylamino)ethenyl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E)-2-[(E)-2-amino-2-(2-methylpropanoylamino)ethenyl]penta-2,4-dienoic acid?
The canonical SMILES for (2E)-2-[(E)-2-amino-2-(2-methylpropanoylamino)ethenyl]penta-2,4-dienoic acid is C=C/C=C(\C=C(/N)NC(=O)C(C)C)C(=O)O.
What is the InChIKey of (2E)-2-[(E)-2-amino-2-(2-methylpropanoylamino)ethenyl]penta-2,4-dienoic acid?
The InChIKey is IAHZLSJVNVLZTH-XVYDYJIPSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-4-5-8(11(15)16)6-9(12)13-10(14)7(2)3/h4-7H,1,12H2,2-3H3,(H,13,14)(H,15,16)/b8-5+,9-6+.
What are the key properties of (2E)-2-[(E)-2-amino-2-(2-methylpropanoylamino)ethenyl]penta-2,4-dienoic acid?
(2E)-2-[(E)-2-amino-2-(2-methylpropanoylamino)ethenyl]penta-2,4-dienoic acid has a molecular weight of 224.26 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-2-amino-2-(2-methylpropanoylamino)ethenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 163636212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).