2-[6-[4-(2,2-dimethylpropanoylamino)phenyl]-1,2,4,5-tetrazin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C20H26N6O5 — CID 158749529

IUPAC2-[6-[4-(2,2-dimethylpropanoylamino)phenyl]-1,2,4,5-tetrazin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1nnc(-c2ccc(NC(=O)C(C)(C)C)cc2)nn1
InChIInChI=1S/C20H26N6O5/c1-19(2,3)17(29)21-12-9-7-11(8-10-12)14-23-25-15(26-24-14)13(16(27)28)22-18(30)31-20(4,5)6/h7-10,13H,1-6H3,(H,21,29)(H,22,30)(H,27,28)
InChIKeyJUQOQRCMHSEPLB-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.57
Rot. Bonds5

About 2-[6-[4-(2,2-dimethylpropanoylamino)phenyl]-1,2,4,5-tetrazin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-[6-[4-(2,2-dimethylpropanoylamino)phenyl]-1,2,4,5-tetrazin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 158749529) has the molecular formula C20H26N6O5 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-[6-[4-(2,2-dimethylpropanoylamino)phenyl]-1,2,4,5-tetrazin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[6-[4-(2,2-dimethylpropanoylamino)phenyl]-1,2,4,5-tetrazin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID158749529
Molecular FormulaC20H26N6O5
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC Name2-[6-[4-(2,2-dimethylpropanoylamino)phenyl]-1,2,4,5-tetrazin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1nnc(-c2ccc(NC(=O)C(C)(C)C)cc2)nn1
InChIInChI=1S/C20H26N6O5/c1-19(2,3)17(29)21-12-9-7-11(8-10-12)14-23-25-15(26-24-14)13(16(27)28)22-18(30)31-20(4,5)6/h7-10,13H,1-6H3,(H,21,29)(H,22,30)(H,27,28)
InChIKeyJUQOQRCMHSEPLB-UHFFFAOYSA-N
XLogP2.57
TPSA156.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetic acid
CID 54537259
tert-butyl N-[4-(2,2-dimethylpropanoylamino)phenyl]-N-[(6-phenyl-1,2,4,5-tetrazin-3-yl)methyl]carbamate
CID 158507567
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]benzoic acid
CID 172731528
N-[4-[2,6-bis[4-(2,2-dimethylpropanoylamino)phenyl]pyrimidin-4-yl]phenyl]-2,2-dimethylpropanamide
CID 2835770
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl N-(3,3-dimethyl-2-oxo-1-phenylbutyl)carbamate
CID 15864552
N-[4-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-2,2-dimethylpropanamide
CID 23856573
tert-butyl N-[2-oxo-1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]ethyl]carbamate
CID 153313572
methyl 2-[4-(carbamothioylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 22980974
2-(2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 12508747

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2,2-dimethylpropanoylamino)phenyl]-1,2,4,5-tetrazin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-[6-[4-(2,2-dimethylpropanoylamino)phenyl]-1,2,4,5-tetrazin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 158749529) is 2-[6-[4-(2,2-dimethylpropanoylamino)phenyl]-1,2,4,5-tetrazin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[6-[4-(2,2-dimethylpropanoylamino)phenyl]-1,2,4,5-tetrazin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-[6-[4-(2,2-dimethylpropanoylamino)phenyl]-1,2,4,5-tetrazin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)NC(C(=O)O)c1nnc(-c2ccc(NC(=O)C(C)(C)C)cc2)nn1.
What is the InChIKey of 2-[6-[4-(2,2-dimethylpropanoylamino)phenyl]-1,2,4,5-tetrazin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is JUQOQRCMHSEPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O5/c1-19(2,3)17(29)21-12-9-7-11(8-10-12)14-23-25-15(26-24-14)13(16(27)28)22-18(30)31-20(4,5)6/h7-10,13H,1-6H3,(H,21,29)(H,22,30)(H,27,28).
What are the key properties of 2-[6-[4-(2,2-dimethylpropanoylamino)phenyl]-1,2,4,5-tetrazin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-[6-[4-(2,2-dimethylpropanoylamino)phenyl]-1,2,4,5-tetrazin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 430.47 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2,2-dimethylpropanoylamino)phenyl]-1,2,4,5-tetrazin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 158749529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).