(3S)-3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-5-methylhexanoic acid

C14H24N2O3 — CID 104892314

IUPAC(3S)-3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-5-methylhexanoic acid
SMILESCC(C(=O)NC[C@H](CC(=O)O)CC(C)C)=C1CNC1
InChIInChI=1S/C14H24N2O3/c1-9(2)4-11(5-13(17)18)6-16-14(19)10(3)12-7-15-8-12/h9,11,15H,4-8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKeyWFOODDBAQPSTOL-NSHDSACASA-N
MW268.36 g/mol
LogP1.16
Rot. Bonds7

About (3S)-3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-5-methylhexanoic acid

(3S)-3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-5-methylhexanoic acid (PubChem CID 104892314) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is (3S)-3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-5-methylhexanoic acid
PubChem CID104892314
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name(3S)-3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-5-methylhexanoic acid
SMILESCC(C(=O)NC[C@H](CC(=O)O)CC(C)C)=C1CNC1
InChIInChI=1S/C14H24N2O3/c1-9(2)4-11(5-13(17)18)6-16-14(19)10(3)12-7-15-8-12/h9,11,15H,4-8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKeyWFOODDBAQPSTOL-NSHDSACASA-N
XLogP1.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
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'}

Analyze (3S)-3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-5-methylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Methyl-4-[2-(3-methylbut-2-enoylamino)ethyl]hexanoic acid
CID 64345905
4-Ethyl-6-(3-methylbut-2-enoylamino)hexanoic acid
CID 64350594
4-Methyl-6-(3-methylbut-2-enoylamino)hexanoic acid
CID 64366916
6-[[2-(Azetidin-3-yl)acetyl]amino]-4-methylhexanoic acid
CID 64611450
6-[[2-(Azetidin-3-yl)acetyl]amino]-4-ethylhexanoic acid
CID 64611451
4-[2-[[2-(Azetidin-3-yl)acetyl]amino]ethyl]-5-methylhexanoic acid
CID 64611864
4-[2-[[2-(Azetidin-3-yl)acetyl]amino]ethyl]-5,5-dimethylhexanoic acid
CID 64612066
(3S)-3-[(4-aminobutanoylamino)methyl]-5-methylhexanoic acid
CID 65492058
3-[(6-Aminohexanoylamino)methyl]-5-methylhexanoic acid
CID 65492683
5-Methyl-3-[(3-methylbut-2-enoylamino)methyl]hexanoic acid
CID 65492878
3-[[[2-(Azetidin-3-yl)acetyl]amino]methyl]-5-methylhexanoic acid
CID 65493306
3-[(4-Aminobutanoylamino)methyl]-5-methylhexanoic acid
CID 65493309

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-5-methylhexanoic acid (CID 104892314) is (3S)-3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-5-methylhexanoic acid is CC(C(=O)NC[C@H](CC(=O)O)CC(C)C)=C1CNC1.
What is the InChIKey of (3S)-3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-5-methylhexanoic acid?
The InChIKey is WFOODDBAQPSTOL-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N2O3/c1-9(2)4-11(5-13(17)18)6-16-14(19)10(3)12-7-15-8-12/h9,11,15H,4-8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (3S)-3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-5-methylhexanoic acid?
(3S)-3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-5-methylhexanoic acid has a molecular weight of 268.36 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(azetidin-3-ylidene)propanoylamino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 104892314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).