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

C14H23N5O4 — CID 164728666

IUPACtert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4,5-tetrazin-3-yl)propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1nncnn1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23N5O4/c1-13(2,3)22-11(20)9(7-10-18-15-8-16-19-10)17-12(21)23-14(4,5)6/h8-9H,7H2,1-6H3,(H,17,21)/t9-/m0/s1
InChIKeyYCDIEMZRMUXNIN-VIFPVBQESA-N
MW325.37 g/mol
LogP1.04
Rot. Bonds4

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

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4,5-tetrazin-3-yl)propanoate (PubChem CID 164728666) has the molecular formula C14H23N5O4 and a molecular weight of 325.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4,5-tetrazin-3-yl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4,5-tetrazin-3-yl)propanoate
PubChem CID164728666
Molecular FormulaC14H23N5O4
Molecular Weight325.37 g/mol
Exact Mass325.18
IUPAC Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4,5-tetrazin-3-yl)propanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1nncnn1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23N5O4/c1-13(2,3)22-11(20)9(7-10-18-15-8-16-19-10)17-12(21)23-14(4,5)6/h8-9H,7H2,1-6H3,(H,17,21)/t9-/m0/s1
InChIKeyYCDIEMZRMUXNIN-VIFPVBQESA-N
XLogP1.04
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

tert-butyl N-[(2S)-1-oxo-3-(1,2,4,5-tetrazin-3-yl)propan-2-yl]carbamate
CID 170231767
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)propanoate
CID 177203996
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 87566513
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-tetrazol-5-yl)propanoate
CID 139887175
tert-butyl 3-[1-(2-(18F)fluoroethyl)triazol-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 140556342
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylpropanoate
CID 118368540
methyl (2S)-3-(6-methoxypyridazin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166810317
tert-butyl (2S)-3-(2-cyano-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151576129
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279820

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4,5-tetrazin-3-yl)propanoate?
The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4,5-tetrazin-3-yl)propanoate (CID 164728666) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4,5-tetrazin-3-yl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4,5-tetrazin-3-yl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4,5-tetrazin-3-yl)propanoate is CC(C)(C)OC(=O)N[C@@H](Cc1nncnn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4,5-tetrazin-3-yl)propanoate?
The InChIKey is YCDIEMZRMUXNIN-VIFPVBQESA-N. The full InChI is InChI=1S/C14H23N5O4/c1-13(2,3)22-11(20)9(7-10-18-15-8-16-19-10)17-12(21)23-14(4,5)6/h8-9H,7H2,1-6H3,(H,17,21)/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4,5-tetrazin-3-yl)propanoate?
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4,5-tetrazin-3-yl)propanoate has a molecular weight of 325.37 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,2,4,5-tetrazin-3-yl)propanoate is sourced from PubChem (CID 164728666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).