2-acetamido-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid

C9H12N2O3S2 — CID 112640743

IUPAC2-acetamido-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid
SMILESCC(=O)NC(CSCc1cncs1)C(=O)O
InChIInChI=1S/C9H12N2O3S2/c1-6(12)11-8(9(13)14)4-15-3-7-2-10-5-16-7/h2,5,8H,3-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyYIKBPYNMVDFDPG-UHFFFAOYSA-N
MW260.34 g/mol
LogP0.97
Rot. Bonds6

About 2-acetamido-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid

2-acetamido-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid (PubChem CID 112640743) has the molecular formula C9H12N2O3S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-acetamido-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid
PubChem CID112640743
Molecular FormulaC9H12N2O3S2
Molecular Weight260.34 g/mol
Exact Mass260.03
IUPAC Name2-acetamido-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid
SMILESCC(=O)NC(CSCc1cncs1)C(=O)O
InChIInChI=1S/C9H12N2O3S2/c1-6(12)11-8(9(13)14)4-15-3-7-2-10-5-16-7/h2,5,8H,3-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyYIKBPYNMVDFDPG-UHFFFAOYSA-N
XLogP0.97
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid?
The IUPAC name of 2-acetamido-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid (CID 112640743) is 2-acetamido-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid is CC(=O)NC(CSCc1cncs1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid?
The InChIKey is YIKBPYNMVDFDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S2/c1-6(12)11-8(9(13)14)4-15-3-7-2-10-5-16-7/h2,5,8H,3-4H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-acetamido-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid?
2-acetamido-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid has a molecular weight of 260.34 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 112640743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).