methyl (2S)-2-[(2-indazol-2-ylacetyl)amino]-3-methylbutanoate

C15H19N3O3 — CID 24800199

IUPACmethyl (2S)-2-[(2-indazol-2-ylacetyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Cn1cc2ccccc2n1)C(C)C
InChIInChI=1S/C15H19N3O3/c1-10(2)14(15(20)21-3)16-13(19)9-18-8-11-6-4-5-7-12(11)17-18/h4-8,10,14H,9H2,1-3H3,(H,16,19)/t14-/m0/s1
InChIKeyXZRMYEHNVSEICZ-AWEZNQCLSA-N
MW289.33 g/mol
LogP1.35
Rot. Bonds5

About methyl (2S)-2-[(2-indazol-2-ylacetyl)amino]-3-methylbutanoate

methyl (2S)-2-[(2-indazol-2-ylacetyl)amino]-3-methylbutanoate (PubChem CID 24800199) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl (2S)-2-[(2-indazol-2-ylacetyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-indazol-2-ylacetyl)amino]-3-methylbutanoate
PubChem CID24800199
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Namemethyl (2S)-2-[(2-indazol-2-ylacetyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Cn1cc2ccccc2n1)C(C)C
InChIInChI=1S/C15H19N3O3/c1-10(2)14(15(20)21-3)16-13(19)9-18-8-11-6-4-5-7-12(11)17-18/h4-8,10,14H,9H2,1-3H3,(H,16,19)/t14-/m0/s1
InChIKeyXZRMYEHNVSEICZ-AWEZNQCLSA-N
XLogP1.35
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]amino]-3-methylbutanoate
CID 54901524
methyl (2S)-3-methyl-2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoate
CID 91640855
methyl 3-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoate
CID 43422579
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate
CID 115459149
N-[(1R)-2-amino-1-cyclohexylethyl]-2-indazol-2-ylacetamide;dihydrochloride
CID 170897060
methyl 3-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]butanoate
CID 43423558
methyl (2S)-2-[[2-[(2-indazol-1-ylacetyl)amino]acetyl]amino]-3-methylbutanoate
CID 24800202
methyl 2-[[2-(2-hydroxyphenyl)acetyl]amino]-3-methylbutanoate
CID 78993299
methyl 2-[(4-amino-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 63324348
2-[2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]benzoic acid
CID 104601393
methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate
CID 81321719
methyl 3-methyl-2-[(2-pyridin-2-ylacetyl)amino]butanoate
CID 43623163

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-indazol-2-ylacetyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-indazol-2-ylacetyl)amino]-3-methylbutanoate (CID 24800199) is methyl (2S)-2-[(2-indazol-2-ylacetyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-indazol-2-ylacetyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-indazol-2-ylacetyl)amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)Cn1cc2ccccc2n1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(2-indazol-2-ylacetyl)amino]-3-methylbutanoate?
The InChIKey is XZRMYEHNVSEICZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-10(2)14(15(20)21-3)16-13(19)9-18-8-11-6-4-5-7-12(11)17-18/h4-8,10,14H,9H2,1-3H3,(H,16,19)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-indazol-2-ylacetyl)amino]-3-methylbutanoate?
methyl (2S)-2-[(2-indazol-2-ylacetyl)amino]-3-methylbutanoate has a molecular weight of 289.33 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-indazol-2-ylacetyl)amino]-3-methylbutanoate is sourced from PubChem (CID 24800199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).