(2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-3-methylpentanoic acid

C12H20N2O3 — CID 104892300

IUPAC(2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)C(C)=C1CNC1)C(=O)O
InChIInChI=1S/C12H20N2O3/c1-4-7(2)10(12(16)17)14-11(15)8(3)9-5-13-6-9/h7,10,13H,4-6H2,1-3H3,(H,14,15)(H,16,17)/t7?,10-/m0/s1
InChIKeyLQNRQALEOAPADL-MHPPCMCBSA-N
MW240.30 g/mol
LogP0.52
Rot. Bonds5

About (2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-3-methylpentanoic acid

(2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-3-methylpentanoic acid (PubChem CID 104892300) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-3-methylpentanoic acid
PubChem CID104892300
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name(2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)C(C)=C1CNC1)C(=O)O
InChIInChI=1S/C12H20N2O3/c1-4-7(2)10(12(16)17)14-11(15)8(3)9-5-13-6-9/h7,10,13H,4-6H2,1-3H3,(H,14,15)(H,16,17)/t7?,10-/m0/s1
InChIKeyLQNRQALEOAPADL-MHPPCMCBSA-N
XLogP0.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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

4-methyl-2-[[(E)-4,4,4-trifluoro-2,3-dimethylbut-2-enoyl]amino]pentanoic acid
CID 156283644
(2S,3S)-2-[(2-fluoro-3-methylbut-2-enoyl)amino]-3-methylpentanoic acid
CID 91659899
(2S,3S)-3-methyl-2-(2-methylprop-2-enoylamino)pentanoic acid
CID 18654755
3-Methyl-2-(2-methylprop-2-enoylamino)pentanoic acid
CID 18798174
4-Methyl-2-(3-methylbut-2-enoylamino)pentanoic acid
CID 43149197
(2S)-4-methyl-2-(3-methylbut-2-enoylamino)pentanoic acid
CID 61155177
(2R,3R)-3-methyl-2-(2-methylprop-2-enoylamino)pentanoic acid
CID 92917739
2-amino-4-methylpentanoic acid;2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid
CID 138543859
2-Amino-4-methylpentanoic acid;2-(3-methylbut-2-enoylamino)acetic acid
CID 138544067
2-[[(E)-but-2-enoyl]amino]-3-methylpentanoic acid
CID 24694294
3-Methyl-2-(3-methylbut-2-enoylamino)pentanoic acid
CID 43149210
2-(3-Methylbut-2-enoylamino)pentanoic acid
CID 43630237

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-3-methylpentanoic acid (CID 104892300) is (2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)C(C)=C1CNC1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-3-methylpentanoic acid?
The InChIKey is LQNRQALEOAPADL-MHPPCMCBSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-4-7(2)10(12(16)17)14-11(15)8(3)9-5-13-6-9/h7,10,13H,4-6H2,1-3H3,(H,14,15)(H,16,17)/t7?,10-/m0/s1.
What are the key properties of (2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-3-methylpentanoic acid?
(2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-3-methylpentanoic acid has a molecular weight of 240.30 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(azetidin-3-ylidene)propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 104892300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).