(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

C23H28N14O4 — CID 161171976

IUPAC(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
SMILESCc1nnc(NCc2ccc(C[C@H](N)C(=O)O)nc2)nn1.Cc1nnc(Nc2cncc(C[C@H](N)C(=O)O)c2)nn1
InChIInChI=1S/C12H15N7O2.C11H13N7O2/c1-7-16-18-12(19-17-7)15-6-8-2-3-9(14-5-8)4-10(13)11(20)21;1-6-15-17-11(18-16-6)14-8-2-7(4-13-5-8)3-9(12)10(19)20/h2-3,5,10H,4,6,13H2,1H3,(H,20,21)(H,15,18,19);2,4-5,9H,3,12H2,1H3,(H,19,20)(H,14,17,18)/t10-;9-/m00/s1
InChIKeyURHNULCXBXQHPE-CORIKADDSA-N
MW564.57 g/mol
LogP-0.80
Rot. Bonds11

About (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

(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 (PubChem CID 161171976) has the molecular formula C23H28N14O4 and a molecular weight of 564.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161171976
Molecular FormulaC23H28N14O4
Molecular Weight564.57 g/mol
Exact Mass564.24
IUPAC Name(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
SMILESCc1nnc(NCc2ccc(C[C@H](N)C(=O)O)nc2)nn1.Cc1nnc(Nc2cncc(C[C@H](N)C(=O)O)c2)nn1
InChIInChI=1S/C12H15N7O2.C11H13N7O2/c1-7-16-18-12(19-17-7)15-6-8-2-3-9(14-5-8)4-10(13)11(20)21;1-6-15-17-11(18-16-6)14-8-2-7(4-13-5-8)3-9(12)10(19)20/h2-3,5,10H,4,6,13H2,1H3,(H,20,21)(H,15,18,19);2,4-5,9H,3,12H2,1H3,(H,19,20)(H,14,17,18)/t10-;9-/m00/s1
InChIKeyURHNULCXBXQHPE-CORIKADDSA-N
XLogP-0.80
TPSA279.60 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 5-0.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nnc(NCc2ccc(C[C@H](N)C(=O)O)nc2)nn1.Cc1nnc(Nc2cncc(C[C@H](N)C(=O)O)c2)nn1.
What is the InChIKey of (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?
The InChIKey is URHNULCXBXQHPE-CORIKADDSA-N. The full InChI is InChI=1S/C12H15N7O2.C11H13N7O2/c1-7-16-18-12(19-17-7)15-6-8-2-3-9(14-5-8)4-10(13)11(20)21;1-6-15-17-11(18-16-6)14-8-2-7(4-13-5-8)3-9(12)10(19)20/h2-3,5,10H,4,6,13H2,1H3,(H,20,21)(H,15,18,19);2,4-5,9H,3,12H2,1H3,(H,19,20)(H,14,17,18)/t10-;9-/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 564.57 g/mol, XLogP of -0.80, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161171976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).