tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)propanoate

C19H26N6O4 — CID 177203996

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1nnc(-c2ccccn2)nn1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26N6O4/c1-18(2,3)28-16(26)13(21-17(27)29-19(4,5)6)11-14-22-24-15(25-23-14)12-9-7-8-10-20-12/h7-10,13H,11H2,1-6H3,(H,21,27)
InChIKeyIXMVDZHIKMBLOV-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.11
Rot. Bonds5

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)propanoate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)propanoate (PubChem CID 177203996) has the molecular formula C19H26N6O4 and a molecular weight of 402.46 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)propanoate
PubChem CID177203996
Molecular FormulaC19H26N6O4
Molecular Weight402.46 g/mol
Exact Mass402.20
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1nnc(-c2ccccn2)nn1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26N6O4/c1-18(2,3)28-16(26)13(21-17(27)29-19(4,5)6)11-14-22-24-15(25-23-14)12-9-7-8-10-20-12/h7-10,13H,11H2,1-6H3,(H,21,27)
InChIKeyIXMVDZHIKMBLOV-UHFFFAOYSA-N
XLogP2.11
TPSA129.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)propanoate with MolForge

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Related Compounds

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4,5-tetrazin-3-yl)propanoate
CID 164728666
tert-butyl N-[1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]carbamate
CID 67775660
tert-butyl N-[3-amino-1-oxo-1-(4-pyridin-2-ylphenyl)propan-2-yl]carbamate
CID 67509164
S-pyridin-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanethioate
CID 11035726
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-tetrazol-5-yl)propanoate
CID 139887175
tert-butyl N-[1-oxo-3-phenyl-1-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]propan-2-yl]carbamate
CID 108766685
tert-butyl N-[6-oxo-6-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamate
CID 70983473
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
CID 110677846
tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate
CID 59799807
tert-butyl N-[1-amino-3-(2-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate
CID 170631937
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)propanoate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)propanoate (CID 177203996) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)propanoate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)propanoate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)propanoate is CC(C)(C)OC(=O)NC(Cc1nnc(-c2ccccn2)nn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)propanoate?
The InChIKey is IXMVDZHIKMBLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4/c1-18(2,3)28-16(26)13(21-17(27)29-19(4,5)6)11-14-22-24-15(25-23-14)12-9-7-8-10-20-12/h7-10,13H,11H2,1-6H3,(H,21,27).
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)propanoate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)propanoate has a molecular weight of 402.46 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)propanoate is sourced from PubChem (CID 177203996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).