2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)acetic acid

C16H19N5O4 — CID 158823741

IUPAC2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)acetic acid
SMILESCN(C(=O)OC(C)(C)C)C(C(=O)O)c1nnc(-c2ccccc2)nn1
InChIInChI=1S/C16H19N5O4/c1-16(2,3)25-15(24)21(4)11(14(22)23)13-19-17-12(18-20-13)10-8-6-5-7-9-10/h5-9,11H,1-4H3,(H,22,23)
InChIKeyVPJGMTKUOHPUQJ-UHFFFAOYSA-N
MW345.36 g/mol
LogP1.93
Rot. Bonds4

About 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)acetic acid

2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)acetic acid (PubChem CID 158823741) has the molecular formula C16H19N5O4 and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)acetic acid.

Molecular Properties

Compound Name2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)acetic acid
PubChem CID158823741
Molecular FormulaC16H19N5O4
Molecular Weight345.36 g/mol
Exact Mass345.14
IUPAC Name2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)acetic acid
SMILESCN(C(=O)OC(C)(C)C)C(C(=O)O)c1nnc(-c2ccccc2)nn1
InChIInChI=1S/C16H19N5O4/c1-16(2,3)25-15(24)21(4)11(14(22)23)13-19-17-12(18-20-13)10-8-6-5-7-9-10/h5-9,11H,1-4H3,(H,22,23)
InChIKeyVPJGMTKUOHPUQJ-UHFFFAOYSA-N
XLogP1.93
TPSA118.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)acetic acid with MolForge

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Related Compounds

tert-butyl N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]-N-propan-2-ylcarbamate
CID 162020416
tert-butyl N-methyl-N-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)cyclopentyl]carbamate
CID 158865986
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-methyl-3-pyridinyl)acetic acid
CID 104822603
2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 59825102
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-diphenylpropanoic acid
CID 18352705
2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
CID 172791429
tert-butyl N-(1-hydroxy-2,2-diphenylpropyl)-N-methylcarbamate
CID 67725390
tert-butyl N-[2-(tert-butylamino)-2-oxoethyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate
CID 158507565
[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-phenylpropyl] acetate
CID 59656760
tert-butyl N-[difluoro-(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate
CID 158823736
tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate
CID 59475149
tert-butyl N-[4-(2,2-dimethylpropanoylamino)phenyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate
CID 158507567

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)acetic acid?
The IUPAC name of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)acetic acid (CID 158823741) is 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)acetic acid.
What is the SMILES notation for 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)acetic acid?
The canonical SMILES for 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)acetic acid is CN(C(=O)OC(C)(C)C)C(C(=O)O)c1nnc(-c2ccccc2)nn1.
What is the InChIKey of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)acetic acid?
The InChIKey is VPJGMTKUOHPUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O4/c1-16(2,3)25-15(24)21(4)11(14(22)23)13-19-17-12(18-20-13)10-8-6-5-7-9-10/h5-9,11H,1-4H3,(H,22,23).
What are the key properties of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)acetic acid?
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)acetic acid has a molecular weight of 345.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(6-phenyl-1,2,4,5-tetrazin-3-yl)acetic acid is sourced from PubChem (CID 158823741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).