3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]-2-aminopropanoic acid

C9H13N3O3S2 — CID 43414247

IUPAC3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]-2-aminopropanoic acid
SMILESCC(=O)Nc1nc(CSCC(N)C(=O)O)cs1
InChIInChI=1S/C9H13N3O3S2/c1-5(13)11-9-12-6(3-17-9)2-16-4-7(10)8(14)15/h3,7H,2,4,10H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyBYFXYAJDPHGNQU-UHFFFAOYSA-N
MW275.36 g/mol
LogP0.75
Rot. Bonds6

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

3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]-2-aminopropanoic acid (PubChem CID 43414247) has the molecular formula C9H13N3O3S2 and a molecular weight of 275.36 g/mol. Its IUPAC name is 3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]-2-aminopropanoic acid.

Molecular Properties

Compound Name3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]-2-aminopropanoic acid
PubChem CID43414247
Molecular FormulaC9H13N3O3S2
Molecular Weight275.36 g/mol
Exact Mass275.04
IUPAC Name3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]-2-aminopropanoic acid
SMILESCC(=O)Nc1nc(CSCC(N)C(=O)O)cs1
InChIInChI=1S/C9H13N3O3S2/c1-5(13)11-9-12-6(3-17-9)2-16-4-7(10)8(14)15/h3,7H,2,4,10H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyBYFXYAJDPHGNQU-UHFFFAOYSA-N
XLogP0.75
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(3-aminobutylsulfanylmethyl)-1,3-thiazol-2-yl]acetamide
CID 66233966
N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]acetamide
CID 47263059
3-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]-2-aminopropanoic acid
CID 43386119
N-[4-[(1-methylpyrazol-3-yl)methylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 75456632
2-[(2-acetamido-1,3-thiazol-4-yl)methylamino]propanoic acid
CID 43466795
N-[4-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 43304111
(2S)-2-amino-3-[(4-methyl-1,3-thiazol-2-yl)methylsulfanyl]propanoic acid
CID 96838041
N-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 112777799
2-amino-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
CID 60929744
N-[4-(pyridin-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]acetamide
CID 29437348
N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-2-chloropropanamide
CID 16820645
2-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 26435129

Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]-2-aminopropanoic acid?
The IUPAC name of 3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]-2-aminopropanoic acid (CID 43414247) is 3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]-2-aminopropanoic acid.
What is the SMILES notation for 3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]-2-aminopropanoic acid?
The canonical SMILES for 3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]-2-aminopropanoic acid is CC(=O)Nc1nc(CSCC(N)C(=O)O)cs1.
What is the InChIKey of 3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]-2-aminopropanoic acid?
The InChIKey is BYFXYAJDPHGNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S2/c1-5(13)11-9-12-6(3-17-9)2-16-4-7(10)8(14)15/h3,7H,2,4,10H2,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]-2-aminopropanoic acid?
3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]-2-aminopropanoic acid has a molecular weight of 275.36 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]-2-aminopropanoic acid is sourced from PubChem (CID 43414247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).