tert-butyl 2-[[2-(3-carbamoylindazol-1-yl)acetyl]amino]propanoate

C17H22N4O4 — CID 130300102

IUPACtert-butyl 2-[[2-(3-carbamoylindazol-1-yl)acetyl]amino]propanoate
SMILESCC(NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22N4O4/c1-10(16(24)25-17(2,3)4)19-13(22)9-21-12-8-6-5-7-11(12)14(20-21)15(18)23/h5-8,10H,9H2,1-4H3,(H2,18,23)(H,19,22)
InChIKeyAVVHGPSVWAFATN-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.98
Rot. Bonds5

About tert-butyl 2-[[2-(3-carbamoylindazol-1-yl)acetyl]amino]propanoate

tert-butyl 2-[[2-(3-carbamoylindazol-1-yl)acetyl]amino]propanoate (PubChem CID 130300102) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3-carbamoylindazol-1-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(3-carbamoylindazol-1-yl)acetyl]amino]propanoate
PubChem CID130300102
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Nametert-butyl 2-[[2-(3-carbamoylindazol-1-yl)acetyl]amino]propanoate
SMILESCC(NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C17H22N4O4/c1-10(16(24)25-17(2,3)4)19-13(22)9-21-12-8-6-5-7-11(12)14(20-21)15(18)23/h5-8,10H,9H2,1-4H3,(H2,18,23)(H,19,22)
InChIKeyAVVHGPSVWAFATN-UHFFFAOYSA-N
XLogP0.98
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299678
1-[2-[[(2R)-1-[(6-bromo-2-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299896
1-[2-[[1-[(3-chloro-2-fluorophenyl)methylamino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299550
tert-butyl 4-[2-(3-carbamoylindazol-1-yl)acetyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperazine-1-carboxylate
CID 138584264
3-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 18192278
methyl 1-(2-methylpropyl)indazole-3-carboxylate
CID 10489745
tert-butyl 2-[3-carbamoyl-5-(pyridin-3-ylamino)indazol-1-yl]acetate
CID 142420766
tert-butyl (2R)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoate
CID 80999539
1-[2-(ethylamino)-2-oxoethyl]indazole-3-carboxylic acid
CID 63106286
2-(3-methylindazol-1-yl)-N-(1-phenylethyl)acetamide
CID 22509769
tert-butyl (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate
CID 80999893
1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299670

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(3-carbamoylindazol-1-yl)acetyl]amino]propanoate?
The IUPAC name of tert-butyl 2-[[2-(3-carbamoylindazol-1-yl)acetyl]amino]propanoate (CID 130300102) is tert-butyl 2-[[2-(3-carbamoylindazol-1-yl)acetyl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-[[2-(3-carbamoylindazol-1-yl)acetyl]amino]propanoate?
The canonical SMILES for tert-butyl 2-[[2-(3-carbamoylindazol-1-yl)acetyl]amino]propanoate is CC(NC(=O)Cn1nc(C(N)=O)c2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-(3-carbamoylindazol-1-yl)acetyl]amino]propanoate?
The InChIKey is AVVHGPSVWAFATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-10(16(24)25-17(2,3)4)19-13(22)9-21-12-8-6-5-7-11(12)14(20-21)15(18)23/h5-8,10H,9H2,1-4H3,(H2,18,23)(H,19,22).
What are the key properties of tert-butyl 2-[[2-(3-carbamoylindazol-1-yl)acetyl]amino]propanoate?
tert-butyl 2-[[2-(3-carbamoylindazol-1-yl)acetyl]amino]propanoate has a molecular weight of 346.39 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(3-carbamoylindazol-1-yl)acetyl]amino]propanoate is sourced from PubChem (CID 130300102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).