methyl 2-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]amino]-3-methylbutanoate

C10H17N5O3 — CID 54901524

IUPACmethyl 2-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Cn1cnc(N)n1)C(C)C
InChIInChI=1S/C10H17N5O3/c1-6(2)8(9(17)18-3)13-7(16)4-15-5-12-10(11)14-15/h5-6,8H,4H2,1-3H3,(H2,11,14)(H,13,16)
InChIKeyWZYLSIWYGYWHLD-UHFFFAOYSA-N
MW255.28 g/mol
LogP-0.83
Rot. Bonds5

About methyl 2-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]amino]-3-methylbutanoate

methyl 2-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]amino]-3-methylbutanoate (PubChem CID 54901524) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is methyl 2-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]amino]-3-methylbutanoate
PubChem CID54901524
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Namemethyl 2-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Cn1cnc(N)n1)C(C)C
InChIInChI=1S/C10H17N5O3/c1-6(2)8(9(17)18-3)13-7(16)4-15-5-12-10(11)14-15/h5-6,8H,4H2,1-3H3,(H2,11,14)(H,13,16)
InChIKeyWZYLSIWYGYWHLD-UHFFFAOYSA-N
XLogP-0.83
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-amino-1,2,4-triazol-1-yl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79248179
2-(3-amino-1,2,4-triazol-1-yl)-N-(1-methylsulfonylpropan-2-yl)acetamide
CID 64629370
methyl 3-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoate
CID 43422579
2-(3-amino-1,2,4-triazol-1-yl)-N-[1-(dimethylamino)-3-methylbutan-2-yl]acetamide
CID 54953710
2-(3-amino-1,2,4-triazol-1-yl)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 66195635
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate
CID 115459149
methyl (2S)-2-[(2-indazol-2-ylacetyl)amino]-3-methylbutanoate
CID 24800199
2-(3-amino-1,2,4-triazol-1-yl)-N-(1-hydroxy-4-methylpentan-2-yl)acetamide
CID 61242021
2-(3-amino-1,2,4-triazol-1-yl)-N-(1-cyclohexylethyl)acetamide
CID 62403216
methyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate
CID 43423558
methyl 2-[(4-amino-1-ethylpyrazole-3-carbonyl)amino]-3-methylbutanoate
CID 65358129
2-(3-amino-1,2,4-triazol-1-yl)-N-(3-hydroxy-4-methoxybutyl)acetamide
CID 106242189

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]amino]-3-methylbutanoate (CID 54901524) is methyl 2-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)Cn1cnc(N)n1)C(C)C.
What is the InChIKey of methyl 2-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]amino]-3-methylbutanoate?
The InChIKey is WZYLSIWYGYWHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-6(2)8(9(17)18-3)13-7(16)4-15-5-12-10(11)14-15/h5-6,8H,4H2,1-3H3,(H2,11,14)(H,13,16).
What are the key properties of methyl 2-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]amino]-3-methylbutanoate?
methyl 2-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]amino]-3-methylbutanoate has a molecular weight of 255.28 g/mol, XLogP of -0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 54901524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).