(2S)-2-amino-3-[6-[[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[4-[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]-2-pyridinyl]propanoic acid;(2S)-2-amino-3-[6-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[2-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid;(2S)-2-amino-3-[5-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid

C57H68N30O10S2 — CID 158521463

IUPAC(2S)-2-amino-3-[6-[[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[4-[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]-2-pyridinyl]propanoic acid;(2S)-2-amino-3-[6-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[2-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid;(2S)-2-amino-3-[5-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid
SMILESCc1nnc(Cc2cc(C[C@H](N)C(=O)O)cs2)nn1.Cc1nnc(Cc2ccc(C[C@H](N)C(=O)O)cn2)nn1.Cc1nnc(Cc2sccc2C[C@H](N)C(=O)O)nn1.Cc1nnc(NCc2ccc(C[C@H](N)C(=O)O)cn2)nn1.Cc1nnc(Nc2ccnc(C[C@H](N)C(=O)O)c2)nn1
InChIInChI=1S/C12H15N7O2.C12H14N6O2.C11H13N7O2.2C11H13N5O2S/c1-7-16-18-12(19-17-7)15-6-9-3-2-8(5-14-9)4-10(13)11(20)21;1-7-15-17-11(18-16-7)5-9-3-2-8(6-14-9)4-10(13)12(19)20;1-6-15-17-11(18-16-6)14-7-2-3-13-8(4-7)5-9(12)10(19)20;1-6-13-15-10(16-14-6)4-8-2-7(5-19-8)3-9(12)11(17)18;1-6-13-15-10(16-14-6)5-9-7(2-3-19-9)4-8(12)11(17)18/h2-3,5,10H,4,6,13H2,1H3,(H,20,21)(H,15,18,19);2-3,6,10H,4-5,13H2,1H3,(H,19,20);2-4,9H,5,12H2,1H3,(H,19,20)(H,13,14,17,18);2,5,9H,3-4,12H2,1H3,(H,17,18);2-3,8H,4-5,12H2,1H3,(H,17,18)/t2*10-;2*9-;8-/m00000/s1
InChIKeyHMGOVBVFXFACKE-YJBAQCLBSA-N
MW1397.50 g/mol
LogP-0.92
Rot. Bonds26

About (2S)-2-amino-3-[6-[[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[4-[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]-2-pyridinyl]propanoic acid;(2S)-2-amino-3-[6-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[2-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid;(2S)-2-amino-3-[5-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid

(2S)-2-amino-3-[6-[[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[4-[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]-2-pyridinyl]propanoic acid;(2S)-2-amino-3-[6-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[2-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid;(2S)-2-amino-3-[5-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid (PubChem CID 158521463) has the molecular formula C57H68N30O10S2 and a molecular weight of 1397.50 g/mol. Its IUPAC name is (2S)-2-amino-3-[6-[[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[4-[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]-2-pyridinyl]propanoic acid;(2S)-2-amino-3-[6-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[2-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid;(2S)-2-amino-3-[5-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[6-[[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[4-[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]-2-pyridinyl]propanoic acid;(2S)-2-amino-3-[6-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[2-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid;(2S)-2-amino-3-[5-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid
PubChem CID158521463
Molecular FormulaC57H68N30O10S2
Molecular Weight1397.50 g/mol
Exact Mass1396.52
IUPAC Name(2S)-2-amino-3-[6-[[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[4-[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]-2-pyridinyl]propanoic acid;(2S)-2-amino-3-[6-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[2-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid;(2S)-2-amino-3-[5-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid
SMILESCc1nnc(Cc2cc(C[C@H](N)C(=O)O)cs2)nn1.Cc1nnc(Cc2ccc(C[C@H](N)C(=O)O)cn2)nn1.Cc1nnc(Cc2sccc2C[C@H](N)C(=O)O)nn1.Cc1nnc(NCc2ccc(C[C@H](N)C(=O)O)cn2)nn1.Cc1nnc(Nc2ccnc(C[C@H](N)C(=O)O)c2)nn1
InChIInChI=1S/C12H15N7O2.C12H14N6O2.C11H13N7O2.2C11H13N5O2S/c1-7-16-18-12(19-17-7)15-6-9-3-2-8(5-14-9)4-10(13)11(20)21;1-7-15-17-11(18-16-7)5-9-3-2-8(6-14-9)4-10(13)12(19)20;1-6-15-17-11(18-16-6)14-7-2-3-13-8(4-7)5-9(12)10(19)20;1-6-13-15-10(16-14-6)4-8-2-7(5-19-8)3-9(12)11(17)18;1-6-13-15-10(16-14-6)5-9-7(2-3-19-9)4-8(12)11(17)18/h2-3,5,10H,4,6,13H2,1H3,(H,20,21)(H,15,18,19);2-3,6,10H,4-5,13H2,1H3,(H,19,20);2-4,9H,5,12H2,1H3,(H,19,20)(H,13,14,17,18);2,5,9H,3-4,12H2,1H3,(H,17,18);2-3,8H,4-5,12H2,1H3,(H,17,18)/t2*10-;2*9-;8-/m00000/s1
InChIKeyHMGOVBVFXFACKE-YJBAQCLBSA-N
XLogP-0.92
TPSA637.13 Ų
H-Bond Donors12
H-Bond Acceptors37
Rotatable Bonds26
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001397.50
LogP ≤ 5-0.92
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1037

Analyze (2S)-2-amino-3-[6-[[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[4-[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]-2-pyridinyl]propanoic acid;(2S)-2-amino-3-[6-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[2-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid;(2S)-2-amino-3-[5-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[5-[[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]methyl]-2-pyridinyl]propanoic acid;(2S)-2-amino-3-[5-[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]-3-pyridinyl]propanoic acid
CID 161171976
(2R)-2-amino-3-(4-methyl-2-pyridinyl)propanoic acid
CID 55293351
2-amino-3-(4-methyl-2-pyridinyl)propanoic acid
CID 55267483
(2S)-2-amino-3-[5-(6-methyl-1,2,4,5-tetrazin-3-yl)-2-pyridinyl]propanoic acid
CID 147892822
2-amino-3-(6-methyl-3-pyridinyl)propanoic acid
CID 55295343
2-amino-3-[4-(hydroxymethyl)-2-pyridinyl]propanoic acid
CID 55268385
(2S)-3-(6-acetyl-3-pyridinyl)-2-aminopropanoic acid
CID 170110433
2-amino-3-[4-(2-fluoroethyl)-2-pyridinyl]propanoic acid
CID 69490346
4-[(4-methyl-1,3-thiazol-2-yl)methylamino]pyridine-2-carboxamide
CID 54913654
2-amino-3-[4-(1-fluoroethyl)-2-pyridinyl]propanoic acid
CID 18439519
(2S)-2-amino-3-(6-fluoro-3-pyridinyl)propanoic acid
CID 10330017
(2S)-2-amino-3-pyridin-2-ylpropanoic acid;(2S)-2-amino-3-pyridin-3-ylpropanoic acid
CID 69091689

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[6-[[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[4-[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]-2-pyridinyl]propanoic acid;(2S)-2-amino-3-[6-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[2-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid;(2S)-2-amino-3-[5-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[6-[[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[4-[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]-2-pyridinyl]propanoic acid;(2S)-2-amino-3-[6-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[2-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid;(2S)-2-amino-3-[5-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid (CID 158521463) is (2S)-2-amino-3-[6-[[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[4-[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]-2-pyridinyl]propanoic acid;(2S)-2-amino-3-[6-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[2-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid;(2S)-2-amino-3-[5-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[6-[[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[4-[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]-2-pyridinyl]propanoic acid;(2S)-2-amino-3-[6-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[2-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid;(2S)-2-amino-3-[5-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[6-[[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[4-[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]-2-pyridinyl]propanoic acid;(2S)-2-amino-3-[6-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[2-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid;(2S)-2-amino-3-[5-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid is Cc1nnc(Cc2cc(C[C@H](N)C(=O)O)cs2)nn1.Cc1nnc(Cc2ccc(C[C@H](N)C(=O)O)cn2)nn1.Cc1nnc(Cc2sccc2C[C@H](N)C(=O)O)nn1.Cc1nnc(NCc2ccc(C[C@H](N)C(=O)O)cn2)nn1.Cc1nnc(Nc2ccnc(C[C@H](N)C(=O)O)c2)nn1.
What is the InChIKey of (2S)-2-amino-3-[6-[[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[4-[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]-2-pyridinyl]propanoic acid;(2S)-2-amino-3-[6-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[2-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid;(2S)-2-amino-3-[5-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid?
The InChIKey is HMGOVBVFXFACKE-YJBAQCLBSA-N. The full InChI is InChI=1S/C12H15N7O2.C12H14N6O2.C11H13N7O2.2C11H13N5O2S/c1-7-16-18-12(19-17-7)15-6-9-3-2-8(5-14-9)4-10(13)11(20)21;1-7-15-17-11(18-16-7)5-9-3-2-8(6-14-9)4-10(13)12(19)20;1-6-15-17-11(18-16-6)14-7-2-3-13-8(4-7)5-9(12)10(19)20;1-6-13-15-10(16-14-6)4-8-2-7(5-19-8)3-9(12)11(17)18;1-6-13-15-10(16-14-6)5-9-7(2-3-19-9)4-8(12)11(17)18/h2-3,5,10H,4,6,13H2,1H3,(H,20,21)(H,15,18,19);2-3,6,10H,4-5,13H2,1H3,(H,19,20);2-4,9H,5,12H2,1H3,(H,19,20)(H,13,14,17,18);2,5,9H,3-4,12H2,1H3,(H,17,18);2-3,8H,4-5,12H2,1H3,(H,17,18)/t2*10-;2*9-;8-/m00000/s1.
What are the key properties of (2S)-2-amino-3-[6-[[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[4-[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]-2-pyridinyl]propanoic acid;(2S)-2-amino-3-[6-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[2-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid;(2S)-2-amino-3-[5-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid?
(2S)-2-amino-3-[6-[[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[4-[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]-2-pyridinyl]propanoic acid;(2S)-2-amino-3-[6-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[2-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid;(2S)-2-amino-3-[5-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid has a molecular weight of 1397.50 g/mol, XLogP of -0.92, 26 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[6-[[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[4-[(6-methyl-1,2,4,5-tetrazin-3-yl)amino]-2-pyridinyl]propanoic acid;(2S)-2-amino-3-[6-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]-3-pyridinyl]propanoic acid;(2S)-2-amino-3-[2-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid;(2S)-2-amino-3-[5-[(6-methyl-1,2,4,5-tetrazin-3-yl)methyl]thiophen-3-yl]propanoic acid is sourced from PubChem (CID 158521463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).