methyl (2S)-2-[[2-[(2-indazol-1-ylacetyl)amino]acetyl]amino]-3-methylbutanoate

C17H22N4O4 — CID 24800202

IUPACmethyl (2S)-2-[[2-[(2-indazol-1-ylacetyl)amino]acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CNC(=O)Cn1ncc2ccccc21)C(C)C
InChIInChI=1S/C17H22N4O4/c1-11(2)16(17(24)25-3)20-14(22)9-18-15(23)10-21-13-7-5-4-6-12(13)8-19-21/h4-8,11,16H,9-10H2,1-3H3,(H,18,23)(H,20,22)/t16-/m0/s1
InChIKeyYTLDETJMGDRSNF-INIZCTEOSA-N
MW346.39 g/mol
LogP0.47
Rot. Bonds7

About methyl (2S)-2-[[2-[(2-indazol-1-ylacetyl)amino]acetyl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-[(2-indazol-1-ylacetyl)amino]acetyl]amino]-3-methylbutanoate (PubChem CID 24800202) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(2-indazol-1-ylacetyl)amino]acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(2-indazol-1-ylacetyl)amino]acetyl]amino]-3-methylbutanoate
PubChem CID24800202
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Namemethyl (2S)-2-[[2-[(2-indazol-1-ylacetyl)amino]acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CNC(=O)Cn1ncc2ccccc21)C(C)C
InChIInChI=1S/C17H22N4O4/c1-11(2)16(17(24)25-3)20-14(22)9-18-15(23)10-21-13-7-5-4-6-12(13)8-19-21/h4-8,11,16H,9-10H2,1-3H3,(H,18,23)(H,20,22)/t16-/m0/s1
InChIKeyYTLDETJMGDRSNF-INIZCTEOSA-N
XLogP0.47
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[2-[(2-indazol-1-ylacetyl)amino]acetyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2R)-2-[(2-indazol-1-ylacetyl)amino]-3-methoxypropanoate
CID 97260617
(2S)-2-[(2-indazol-1-ylacetyl)amino]propanoic acid
CID 119238085
2-indazol-1-yl-N-[2-(methylamino)ethyl]acetamide
CID 124684501
methyl (2S)-3-methyl-2-[[2-(3-naphthalen-1-yl-6-oxopyridazin-1-yl)acetyl]amino]butanoate
CID 91640855
methyl (2S)-2-[(2-indazol-2-ylacetyl)amino]-3-methylbutanoate
CID 24800199
5-[(2-indazol-1-ylacetyl)amino]pentanoic acid
CID 119234556
N-(3,5-dimethylphenyl)-2-indazol-1-ylacetamide
CID 20885361
methyl 2-[(1-ethylindole-2-carbonyl)amino]-3-methylbutanoate
CID 86845751
N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-2-indazol-1-ylacetamide
CID 110002753
2-indazol-1-yl-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]acetamide
CID 90652276
N-(3-amino-2-methylphenyl)-2-indazol-1-ylacetamide
CID 62141857
2-indazol-1-yl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]acetamide
CID 95906024

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(2-indazol-1-ylacetyl)amino]acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[(2-indazol-1-ylacetyl)amino]acetyl]amino]-3-methylbutanoate (CID 24800202) is methyl (2S)-2-[[2-[(2-indazol-1-ylacetyl)amino]acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(2-indazol-1-ylacetyl)amino]acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(2-indazol-1-ylacetyl)amino]acetyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)CNC(=O)Cn1ncc2ccccc21)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[(2-indazol-1-ylacetyl)amino]acetyl]amino]-3-methylbutanoate?
The InChIKey is YTLDETJMGDRSNF-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-11(2)16(17(24)25-3)20-14(22)9-18-15(23)10-21-13-7-5-4-6-12(13)8-19-21/h4-8,11,16H,9-10H2,1-3H3,(H,18,23)(H,20,22)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(2-indazol-1-ylacetyl)amino]acetyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[(2-indazol-1-ylacetyl)amino]acetyl]amino]-3-methylbutanoate has a molecular weight of 346.39 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(2-indazol-1-ylacetyl)amino]acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 24800202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).