2-[[6-[(1-carboxy-3-sulfanylpropyl)amino]-1,2,4,5-tetrazin-3-yl]amino]-4-sulfanylbutanoic acid

C10H16N6O4S2 — CID 139244647

IUPAC2-[[6-[(1-carboxy-3-sulfanylpropyl)amino]-1,2,4,5-tetrazin-3-yl]amino]-4-sulfanylbutanoic acid
SMILESO=C(O)C(CCS)Nc1nnc(NC(CCS)C(=O)O)nn1
InChIInChI=1S/C10H16N6O4S2/c17-7(18)5(1-3-21)11-9-13-15-10(16-14-9)12-6(2-4-22)8(19)20/h5-6,21-22H,1-4H2,(H,17,18)(H,19,20)(H,11,13,14)(H,12,15,16)
InChIKeyLKQNPHJUQVPYHX-UHFFFAOYSA-N
MW348.41 g/mol
LogP-0.36
Rot. Bonds10

About 2-[[6-[(1-carboxy-3-sulfanylpropyl)amino]-1,2,4,5-tetrazin-3-yl]amino]-4-sulfanylbutanoic acid

2-[[6-[(1-carboxy-3-sulfanylpropyl)amino]-1,2,4,5-tetrazin-3-yl]amino]-4-sulfanylbutanoic acid (PubChem CID 139244647) has the molecular formula C10H16N6O4S2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[[6-[(1-carboxy-3-sulfanylpropyl)amino]-1,2,4,5-tetrazin-3-yl]amino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[6-[(1-carboxy-3-sulfanylpropyl)amino]-1,2,4,5-tetrazin-3-yl]amino]-4-sulfanylbutanoic acid
PubChem CID139244647
Molecular FormulaC10H16N6O4S2
Molecular Weight348.41 g/mol
Exact Mass348.07
IUPAC Name2-[[6-[(1-carboxy-3-sulfanylpropyl)amino]-1,2,4,5-tetrazin-3-yl]amino]-4-sulfanylbutanoic acid
SMILESO=C(O)C(CCS)Nc1nnc(NC(CCS)C(=O)O)nn1
InChIInChI=1S/C10H16N6O4S2/c17-7(18)5(1-3-21)11-9-13-15-10(16-14-9)12-6(2-4-22)8(19)20/h5-6,21-22H,1-4H2,(H,17,18)(H,19,20)(H,11,13,14)(H,12,15,16)
InChIKeyLKQNPHJUQVPYHX-UHFFFAOYSA-N
XLogP-0.36
TPSA150.22 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.41
LogP ≤ 5-0.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[6-[(1-carboxy-3-sulfanylpropyl)amino]-1,2,4,5-tetrazin-3-yl]amino]-4-sulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[2-[(1R)-1-carboxy-2-sulfanylethyl]hydrazinyl]-4-sulfanylbutanoic acid
CID 175742522
(2S)-4-sulfanyl-2-(trifluoromethylamino)butanoic acid
CID 54534650
(2S)-2-[[(2S)-butan-2-yl]amino]-4-sulfanylbutanoic acid
CID 88802141
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-sulfanylbutanoic acid
CID 11148435
(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-4-sulfanylbutanoic acid
CID 14969956
(2R)-2-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-sulfanylpropanoic acid
CID 44545911
(2R)-2-[2-(1-aminoethylideneamino)ethylamino]-4-sulfanylbutanoic acid
CID 54124456
2-[(5-fluoropyrimidin-2-yl)amino]pentanoic acid
CID 104605858
2-[(2-hydroxy-2-phenylacetyl)amino]-4-sulfanylbutanoic acid
CID 114212427
(2R)-4-nitrososulfanyl-2-(pyrimidin-2-ylamino)butanoic acid
CID 44546303
2-[2-[(2-aminoacetyl)amino]ethylamino]-4-sulfanylbutanoic acid
CID 10130890
2-(1,2,4-benzotriazin-3-ylamino)butanoic acid
CID 103203706

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(1-carboxy-3-sulfanylpropyl)amino]-1,2,4,5-tetrazin-3-yl]amino]-4-sulfanylbutanoic acid?
The IUPAC name of 2-[[6-[(1-carboxy-3-sulfanylpropyl)amino]-1,2,4,5-tetrazin-3-yl]amino]-4-sulfanylbutanoic acid (CID 139244647) is 2-[[6-[(1-carboxy-3-sulfanylpropyl)amino]-1,2,4,5-tetrazin-3-yl]amino]-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-[[6-[(1-carboxy-3-sulfanylpropyl)amino]-1,2,4,5-tetrazin-3-yl]amino]-4-sulfanylbutanoic acid?
The canonical SMILES for 2-[[6-[(1-carboxy-3-sulfanylpropyl)amino]-1,2,4,5-tetrazin-3-yl]amino]-4-sulfanylbutanoic acid is O=C(O)C(CCS)Nc1nnc(NC(CCS)C(=O)O)nn1.
What is the InChIKey of 2-[[6-[(1-carboxy-3-sulfanylpropyl)amino]-1,2,4,5-tetrazin-3-yl]amino]-4-sulfanylbutanoic acid?
The InChIKey is LKQNPHJUQVPYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O4S2/c17-7(18)5(1-3-21)11-9-13-15-10(16-14-9)12-6(2-4-22)8(19)20/h5-6,21-22H,1-4H2,(H,17,18)(H,19,20)(H,11,13,14)(H,12,15,16).
What are the key properties of 2-[[6-[(1-carboxy-3-sulfanylpropyl)amino]-1,2,4,5-tetrazin-3-yl]amino]-4-sulfanylbutanoic acid?
2-[[6-[(1-carboxy-3-sulfanylpropyl)amino]-1,2,4,5-tetrazin-3-yl]amino]-4-sulfanylbutanoic acid has a molecular weight of 348.41 g/mol, XLogP of -0.36, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(1-carboxy-3-sulfanylpropyl)amino]-1,2,4,5-tetrazin-3-yl]amino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 139244647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).