2-amino-3-[1-[2-(oxan-4-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid

C12H19N5O4 — CID 116735124

IUPAC2-amino-3-[1-[2-(oxan-4-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(CC(=O)NC2CCOCC2)nn1)C(=O)O
InChIInChI=1S/C12H19N5O4/c13-10(12(19)20)5-9-6-17(16-15-9)7-11(18)14-8-1-3-21-4-2-8/h6,8,10H,1-5,7,13H2,(H,14,18)(H,19,20)
InChIKeyGCKURFJQIPAWNA-UHFFFAOYSA-N
MW297.31 g/mol
LogP-1.47
Rot. Bonds6

About 2-amino-3-[1-[2-(oxan-4-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid

2-amino-3-[1-[2-(oxan-4-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid (PubChem CID 116735124) has the molecular formula C12H19N5O4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-amino-3-[1-[2-(oxan-4-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[2-(oxan-4-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
PubChem CID116735124
Molecular FormulaC12H19N5O4
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC Name2-amino-3-[1-[2-(oxan-4-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(CC(=O)NC2CCOCC2)nn1)C(=O)O
InChIInChI=1S/C12H19N5O4/c13-10(12(19)20)5-9-6-17(16-15-9)7-11(18)14-8-1-3-21-4-2-8/h6,8,10H,1-5,7,13H2,(H,14,18)(H,19,20)
InChIKeyGCKURFJQIPAWNA-UHFFFAOYSA-N
XLogP-1.47
TPSA132.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(cyclopropylamino)methyl]triazol-1-yl]-N-(oxan-4-yl)acetamide
CID 66192627
2-[4-(aminomethyl)triazol-1-yl]-N-cyclooctylacetamide
CID 115458881
2-[4-(aminomethyl)triazol-1-yl]-N-cycloheptylacetamide
CID 55029706
2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735023
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-N-cyclopropylacetamide
CID 115458990
2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116734900
2-(4-aminopyrazol-1-yl)-N-(oxan-4-yl)acetamide
CID 43609571
2-[4-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]piperidin-1-yl]acetamide
CID 115459189
2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735160
(2S)-2-amino-4-(oxan-4-ylamino)-4-oxobutanoic acid
CID 70945523
4-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-N-cyclopropylbutanamide
CID 115460101
4-amino-1-[2-(oxan-4-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 107344093

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[2-(oxan-4-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[2-(oxan-4-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid (CID 116735124) is 2-amino-3-[1-[2-(oxan-4-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[2-(oxan-4-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[2-(oxan-4-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid is NC(Cc1cn(CC(=O)NC2CCOCC2)nn1)C(=O)O.
What is the InChIKey of 2-amino-3-[1-[2-(oxan-4-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid?
The InChIKey is GCKURFJQIPAWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c13-10(12(19)20)5-9-6-17(16-15-9)7-11(18)14-8-1-3-21-4-2-8/h6,8,10H,1-5,7,13H2,(H,14,18)(H,19,20).
What are the key properties of 2-amino-3-[1-[2-(oxan-4-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid?
2-amino-3-[1-[2-(oxan-4-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid has a molecular weight of 297.31 g/mol, XLogP of -1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[2-(oxan-4-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 116735124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).