3-[[(E)-oct-2-enoyl]amino]propanoic acid

C11H19NO3 — CID 101276344

IUPAC3-[[(E)-oct-2-enoyl]amino]propanoic acid
SMILESCCCCC/C=C/C(=O)NCCC(=O)O
InChIInChI=1S/C11H19NO3/c1-2-3-4-5-6-7-10(13)12-9-8-11(14)15/h6-7H,2-5,8-9H2,1H3,(H,12,13)(H,14,15)/b7-6+
InChIKeyJMBIAKAPEWNJOJ-VOTSOKGWSA-N
MW213.28 g/mol
LogP1.71
Rot. Bonds8

About 3-[[(E)-oct-2-enoyl]amino]propanoic acid

3-[[(E)-oct-2-enoyl]amino]propanoic acid (PubChem CID 101276344) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-[[(E)-oct-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-oct-2-enoyl]amino]propanoic acid
PubChem CID101276344
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name3-[[(E)-oct-2-enoyl]amino]propanoic acid
SMILESCCCCC/C=C/C(=O)NCCC(=O)O
InChIInChI=1S/C11H19NO3/c1-2-3-4-5-6-7-10(13)12-9-8-11(14)15/h6-7H,2-5,8-9H2,1H3,(H,12,13)(H,14,15)/b7-6+
InChIKeyJMBIAKAPEWNJOJ-VOTSOKGWSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
CID 87333364
(E)-N-butyldec-2-enamide
CID 160628271
2-[[(E)-hexadec-2-enoyl]amino]acetic acid
CID 139292150
2-(dodec-2-enoylamino)acetic acid
CID 75296754
N-(2-sulfanylethyl)dec-2-enamide
CID 88633886
bis(4-carboxybutyl)-[2-[[(E)-hept-2-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
CID 101280972
3-[[(9E,11E)-octadeca-9,11-dienoyl]amino]propanoic acid
CID 163200172
(E)-N-[3-[methyl-[3-[[(E)-oct-2-enoyl]amino]propyl]amino]propyl]oct-2-enamide
CID 102116540
N-[2-(diethylamino)ethyl]dec-2-enamide
CID 123705769
3-[[(E)-oct-2-enoyl]amino]propane-1-sulfonic acid
CID 101283798
(Z)-4-[[(Z)-docos-13-enyl]amino]-4-oxobut-2-enoic acid
CID 86748487
(E)-N-[3-[3-hydroxypropyl-[3-[[(E)-oct-2-enoyl]amino]propyl]amino]propyl]oct-2-enamide
CID 101285798

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-oct-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(E)-oct-2-enoyl]amino]propanoic acid (CID 101276344) is 3-[[(E)-oct-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-oct-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E)-oct-2-enoyl]amino]propanoic acid is CCCCC/C=C/C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(E)-oct-2-enoyl]amino]propanoic acid?
The InChIKey is JMBIAKAPEWNJOJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H19NO3/c1-2-3-4-5-6-7-10(13)12-9-8-11(14)15/h6-7H,2-5,8-9H2,1H3,(H,12,13)(H,14,15)/b7-6+.
What are the key properties of 3-[[(E)-oct-2-enoyl]amino]propanoic acid?
3-[[(E)-oct-2-enoyl]amino]propanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-oct-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 101276344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).