(2R)-2-acetamido-3-[(1-methyltriazol-4-yl)methylsulfanyl]propanoic acid

C9H14N4O3S — CID 107774544

IUPAC(2R)-2-acetamido-3-[(1-methyltriazol-4-yl)methylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSCc1cn(C)nn1)C(=O)O
InChIInChI=1S/C9H14N4O3S/c1-6(14)10-8(9(15)16)5-17-4-7-3-13(2)12-11-7/h3,8H,4-5H2,1-2H3,(H,10,14)(H,15,16)/t8-/m0/s1
InChIKeyXJVNUHRXKKZVOJ-QMMMGPOBSA-N
MW258.30 g/mol
LogP-0.36
Rot. Bonds6

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

(2R)-2-acetamido-3-[(1-methyltriazol-4-yl)methylsulfanyl]propanoic acid (PubChem CID 107774544) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(1-methyltriazol-4-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(1-methyltriazol-4-yl)methylsulfanyl]propanoic acid
PubChem CID107774544
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name(2R)-2-acetamido-3-[(1-methyltriazol-4-yl)methylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSCc1cn(C)nn1)C(=O)O
InChIInChI=1S/C9H14N4O3S/c1-6(14)10-8(9(15)16)5-17-4-7-3-13(2)12-11-7/h3,8H,4-5H2,1-2H3,(H,10,14)(H,15,16)/t8-/m0/s1
InChIKeyXJVNUHRXKKZVOJ-QMMMGPOBSA-N
XLogP-0.36
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.36
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-[(1-methyltriazol-4-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(1-methyltriazol-4-yl)methylsulfanyl]propanoic acid (CID 107774544) is (2R)-2-acetamido-3-[(1-methyltriazol-4-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(1-methyltriazol-4-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(1-methyltriazol-4-yl)methylsulfanyl]propanoic acid is CC(=O)N[C@@H](CSCc1cn(C)nn1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(1-methyltriazol-4-yl)methylsulfanyl]propanoic acid?
The InChIKey is XJVNUHRXKKZVOJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-6(14)10-8(9(15)16)5-17-4-7-3-13(2)12-11-7/h3,8H,4-5H2,1-2H3,(H,10,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(1-methyltriazol-4-yl)methylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(1-methyltriazol-4-yl)methylsulfanyl]propanoic acid has a molecular weight of 258.30 g/mol, XLogP of -0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(1-methyltriazol-4-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 107774544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).