(2R)-2-acetamido-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propanoic acid

C12H20N4O3S — CID 107774388

IUPAC(2R)-2-acetamido-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSCc1ncnn1CC(C)C)C(=O)O
InChIInChI=1S/C12H20N4O3S/c1-8(2)4-16-11(13-7-14-16)6-20-5-10(12(18)19)15-9(3)17/h7-8,10H,4-6H2,1-3H3,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyBEJUBASDUOEVNL-JTQLQIEISA-N
MW300.38 g/mol
LogP0.76
Rot. Bonds8

About (2R)-2-acetamido-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propanoic acid (PubChem CID 107774388) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propanoic acid
PubChem CID107774388
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name(2R)-2-acetamido-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSCc1ncnn1CC(C)C)C(=O)O
InChIInChI=1S/C12H20N4O3S/c1-8(2)4-16-11(13-7-14-16)6-20-5-10(12(18)19)15-9(3)17/h7-8,10H,4-6H2,1-3H3,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyBEJUBASDUOEVNL-JTQLQIEISA-N
XLogP0.76
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propanoic acid (CID 107774388) is (2R)-2-acetamido-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propanoic acid is CC(=O)N[C@@H](CSCc1ncnn1CC(C)C)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propanoic acid?
The InChIKey is BEJUBASDUOEVNL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-8(2)4-16-11(13-7-14-16)6-20-5-10(12(18)19)15-9(3)17/h7-8,10H,4-6H2,1-3H3,(H,15,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propanoic acid has a molecular weight of 300.38 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 107774388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).