2-amino-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid

C11H20N6O2S — CID 110178272

IUPAC2-amino-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
SMILESCCNc1nc(NC(C)C)nc(SCC(N)C(=O)O)n1
InChIInChI=1S/C11H20N6O2S/c1-4-13-9-15-10(14-6(2)3)17-11(16-9)20-5-7(12)8(18)19/h6-7H,4-5,12H2,1-3H3,(H,18,19)(H2,13,14,15,16,17)
InChIKeyKKXRSEMNAIBSGA-UHFFFAOYSA-N
MW300.39 g/mol
LogP0.63
Rot. Bonds8

About 2-amino-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid

2-amino-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid (PubChem CID 110178272) has the molecular formula C11H20N6O2S and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-amino-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
PubChem CID110178272
Molecular FormulaC11H20N6O2S
Molecular Weight300.39 g/mol
Exact Mass300.14
IUPAC Name2-amino-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
SMILESCCNc1nc(NC(C)C)nc(SCC(N)C(=O)O)n1
InChIInChI=1S/C11H20N6O2S/c1-4-13-9-15-10(14-6(2)3)17-11(16-9)20-5-7(12)8(18)19/h6-7H,4-5,12H2,1-3H3,(H,18,19)(H2,13,14,15,16,17)
InChIKeyKKXRSEMNAIBSGA-UHFFFAOYSA-N
XLogP0.63
TPSA126.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid (CID 110178272) is 2-amino-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid is CCNc1nc(NC(C)C)nc(SCC(N)C(=O)O)n1.
What is the InChIKey of 2-amino-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?
The InChIKey is KKXRSEMNAIBSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N6O2S/c1-4-13-9-15-10(14-6(2)3)17-11(16-9)20-5-7(12)8(18)19/h6-7H,4-5,12H2,1-3H3,(H,18,19)(H2,13,14,15,16,17).
What are the key properties of 2-amino-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?
2-amino-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid has a molecular weight of 300.39 g/mol, XLogP of 0.63, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 110178272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).