2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-4,4-dimethylpentanoic acid

C14H24N2O3 — CID 107475626

IUPAC2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C(=O)NCC(CC(C)(C)C)C(=O)O)=C1CNC1
InChIInChI=1S/C14H24N2O3/c1-9(11-6-15-7-11)12(17)16-8-10(13(18)19)5-14(2,3)4/h10,15H,5-8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyUWBGYEPSJPJPJN-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.16
Rot. Bonds5

About 2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-4,4-dimethylpentanoic acid

2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 107475626) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-4,4-dimethylpentanoic acid
PubChem CID107475626
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C(=O)NCC(CC(C)(C)C)C(=O)O)=C1CNC1
InChIInChI=1S/C14H24N2O3/c1-9(11-6-15-7-11)12(17)16-8-10(13(18)19)5-14(2,3)4/h10,15H,5-8H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyUWBGYEPSJPJPJN-UHFFFAOYSA-N
XLogP1.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.16
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

2-[(3-Methylbut-2-enoylamino)methyl]pentanoic acid
CID 65218877
2-[[[2-(Azetidin-3-yl)acetyl]amino]methyl]pentanoic acid
CID 65224454
2-[(Azetidine-3-carbonylamino)methyl]pentanoic acid
CID 65966938
2-[(Azetidine-3-carbonylamino)methyl]-4-methylpentanoic acid
CID 80109941
4-Methyl-2-[(3-methylbut-2-enoylamino)methyl]pentanoic acid
CID 80110293
2-[[[2-(Azetidin-3-yl)acetyl]amino]methyl]-4-methylpentanoic acid
CID 80110406
1-[(3-Methylbut-2-enoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362500
(2S)-4-methyl-2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]pentanoic acid
CID 100675281
(2R)-4-methyl-2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]pentanoic acid
CID 100675290
(2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-4-methylpentanoic acid
CID 104892287
(3S)-3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-5-methylhexanoic acid
CID 104892314
(3S)-1-[2-(azetidin-3-ylidene)propanoyl]piperidine-3-carboxylic acid
CID 104892329

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-4,4-dimethylpentanoic acid (CID 107475626) is 2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-4,4-dimethylpentanoic acid is CC(C(=O)NCC(CC(C)(C)C)C(=O)O)=C1CNC1.
What is the InChIKey of 2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is UWBGYEPSJPJPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-9(11-6-15-7-11)12(17)16-8-10(13(18)19)5-14(2,3)4/h10,15H,5-8H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-4,4-dimethylpentanoic acid?
2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 268.36 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107475626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).