methyl (2S)-2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-4-methylpentanoate

C13H21N5O3 — CID 103954754

IUPACmethyl (2S)-2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cn(C2CNC2)nn1
InChIInChI=1S/C13H21N5O3/c1-8(2)4-10(13(20)21-3)15-12(19)11-7-18(17-16-11)9-5-14-6-9/h7-10,14H,4-6H2,1-3H3,(H,15,19)/t10-/m0/s1
InChIKeyIOUOBRNBMLYHHV-JTQLQIEISA-N
MW295.34 g/mol
LogP-0.26
Rot. Bonds6

About methyl (2S)-2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-4-methylpentanoate (PubChem CID 103954754) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-4-methylpentanoate
PubChem CID103954754
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Namemethyl (2S)-2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cn(C2CNC2)nn1
InChIInChI=1S/C13H21N5O3/c1-8(2)4-10(13(20)21-3)15-12(19)11-7-18(17-16-11)9-5-14-6-9/h7-10,14H,4-6H2,1-3H3,(H,15,19)/t10-/m0/s1
InChIKeyIOUOBRNBMLYHHV-JTQLQIEISA-N
XLogP-0.26
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-4-methylpentanoate (CID 103954754) is methyl (2S)-2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1cn(C2CNC2)nn1.
What is the InChIKey of methyl (2S)-2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-4-methylpentanoate?
The InChIKey is IOUOBRNBMLYHHV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N5O3/c1-8(2)4-10(13(20)21-3)15-12(19)11-7-18(17-16-11)9-5-14-6-9/h7-10,14H,4-6H2,1-3H3,(H,15,19)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-4-methylpentanoate has a molecular weight of 295.34 g/mol, XLogP of -0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-(azetidin-3-yl)triazole-4-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 103954754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).