2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]acetic acid

C8H11NO2 — CID 144971158

IUPAC2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]acetic acid
SMILESC=C/C=C(\C=C)NCC(=O)O
InChIInChI=1S/C8H11NO2/c1-3-5-7(4-2)9-6-8(10)11/h3-5,9H,1-2,6H2,(H,10,11)/b7-5+
InChIKeyVEPTYDDDQUXGSG-FNORWQNLSA-N
MW153.18 g/mol
LogP0.92
Rot. Bonds5

About 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]acetic acid

2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]acetic acid (PubChem CID 144971158) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]acetic acid
PubChem CID144971158
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]acetic acid
SMILESC=C/C=C(\C=C)NCC(=O)O
InChIInChI=1S/C8H11NO2/c1-3-5-7(4-2)9-6-8(10)11/h3-5,9H,1-2,6H2,(H,10,11)/b7-5+
InChIKeyVEPTYDDDQUXGSG-FNORWQNLSA-N
XLogP0.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3E)-hexa-1,3,5-trien-3-yl]urea
CID 143228458
N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane
CID 143474945
N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;molecular hydrogen
CID 143474971
buta-1,3-diene;propanedioic acid
CID 122461573
N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methoxyacetamide
CID 143389329
ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylpentan-1-amine
CID 170600051
2-[2-(prop-2-enoylamino)propanoylamino]acetic acid
CID 139812844
2-(carboxymethylamino)-2-oxoacetic acid;ethene
CID 142170274
2-(carboxyamino)acetic acid;sulfuric acid
CID 87228691
2-(oxaldehydoylamino)acetic acid
CID 18960539
(4E)-4-methyl-3-oxohepta-4,6-dienoic acid
CID 88512756
2-[[7-(carboxymethylamino)-7-oxoheptanoyl]amino]acetic acid
CID 15168777

Frequently Asked Questions

What is the IUPAC name of 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]acetic acid?
The IUPAC name of 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]acetic acid (CID 144971158) is 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]acetic acid is C=C/C=C(\C=C)NCC(=O)O.
What is the InChIKey of 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]acetic acid?
The InChIKey is VEPTYDDDQUXGSG-FNORWQNLSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-5-7(4-2)9-6-8(10)11/h3-5,9H,1-2,6H2,(H,10,11)/b7-5+.
What are the key properties of 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]acetic acid?
2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]acetic acid has a molecular weight of 153.18 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]acetic acid is sourced from PubChem (CID 144971158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).