3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]pentanoic acid

C12H20N2O3 — CID 116678526

IUPAC3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)C(C)=C1CNC1)CC(=O)O
InChIInChI=1S/C12H20N2O3/c1-3-9(4-11(15)16)5-14-12(17)8(2)10-6-13-7-10/h9,13H,3-7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyTXXDMENPTQWKJA-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.52
Rot. Bonds6

About 3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]pentanoic acid

3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]pentanoic acid (PubChem CID 116678526) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]pentanoic acid
PubChem CID116678526
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)C(C)=C1CNC1)CC(=O)O
InChIInChI=1S/C12H20N2O3/c1-3-9(4-11(15)16)5-14-12(17)8(2)10-6-13-7-10/h9,13H,3-7H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyTXXDMENPTQWKJA-UHFFFAOYSA-N
XLogP0.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-Dimethylbut-2-enoylamino)cyclobutane-1-carboxylic acid
CID 123391184
4-[[2-(Azetidin-3-yl)acetyl]amino]pentanoic acid
CID 64612064
3-[(3-Methylbut-2-enoylamino)methyl]pentanoic acid
CID 81063985
3-[[[(E)-but-2-enoyl]amino]methyl]pentanoic acid
CID 81066105
3-[(Azetidine-3-carbonylamino)methyl]pentanoic acid
CID 81073206
3-[[[2-(Azetidin-3-yl)acetyl]amino]methyl]pentanoic acid
CID 81073309
(2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-4-methylpentanoic acid
CID 104892287
(2S,3S)-2-[2-(azetidin-3-ylidene)propanoylamino]-3-methylpentanoic acid
CID 104892294
(2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-3-methylpentanoic acid
CID 104892300
(3S)-3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-5-methylhexanoic acid
CID 104892314
2-[[2-(Azetidin-3-ylidene)propanoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107475626
6-[2-(Azetidin-3-ylidene)propanoylamino]hexanoic acid
CID 113550910

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]pentanoic acid (CID 116678526) is 3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]pentanoic acid is CCC(CNC(=O)C(C)=C1CNC1)CC(=O)O.
What is the InChIKey of 3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]pentanoic acid?
The InChIKey is TXXDMENPTQWKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-3-9(4-11(15)16)5-14-12(17)8(2)10-6-13-7-10/h9,13H,3-7H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]pentanoic acid?
3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]pentanoic acid has a molecular weight of 240.30 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]pentanoic acid is sourced from PubChem (CID 116678526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).