3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-2-aminopropanoic acid

C11H17N3O3S2 — CID 43386119

IUPAC3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-2-aminopropanoic acid
SMILESCCN(C(C)=O)c1nc(CSCC(N)C(=O)O)cs1
InChIInChI=1S/C11H17N3O3S2/c1-3-14(7(2)15)11-13-8(5-19-11)4-18-6-9(12)10(16)17/h5,9H,3-4,6,12H2,1-2H3,(H,16,17)
InChIKeyPCKFWJYYJXZILF-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.16
Rot. Bonds7

About 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-2-aminopropanoic acid

3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-2-aminopropanoic acid (PubChem CID 43386119) has the molecular formula C11H17N3O3S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-2-aminopropanoic acid.

Molecular Properties

Compound Name3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-2-aminopropanoic acid
PubChem CID43386119
Molecular FormulaC11H17N3O3S2
Molecular Weight303.41 g/mol
Exact Mass303.07
IUPAC Name3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-2-aminopropanoic acid
SMILESCCN(C(C)=O)c1nc(CSCC(N)C(=O)O)cs1
InChIInChI=1S/C11H17N3O3S2/c1-3-14(7(2)15)11-13-8(5-19-11)4-18-6-9(12)10(16)17/h5,9H,3-4,6,12H2,1-2H3,(H,16,17)
InChIKeyPCKFWJYYJXZILF-UHFFFAOYSA-N
XLogP1.16
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-2-aminopropanoic acid?
The IUPAC name of 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-2-aminopropanoic acid (CID 43386119) is 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-2-aminopropanoic acid.
What is the SMILES notation for 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-2-aminopropanoic acid?
The canonical SMILES for 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-2-aminopropanoic acid is CCN(C(C)=O)c1nc(CSCC(N)C(=O)O)cs1.
What is the InChIKey of 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-2-aminopropanoic acid?
The InChIKey is PCKFWJYYJXZILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S2/c1-3-14(7(2)15)11-13-8(5-19-11)4-18-6-9(12)10(16)17/h5,9H,3-4,6,12H2,1-2H3,(H,16,17).
What are the key properties of 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-2-aminopropanoic acid?
3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-2-aminopropanoic acid has a molecular weight of 303.41 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-2-aminopropanoic acid is sourced from PubChem (CID 43386119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).