2-[(2-acetamido-1,3-thiazol-4-yl)methylamino]propanoic acid

C9H13N3O3S — CID 43466795

IUPAC2-[(2-acetamido-1,3-thiazol-4-yl)methylamino]propanoic acid
SMILESCC(=O)Nc1nc(CNC(C)C(=O)O)cs1
InChIInChI=1S/C9H13N3O3S/c1-5(8(14)15)10-3-7-4-16-9(12-7)11-6(2)13/h4-5,10H,3H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyWXMPWZKTGORWEH-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.66
Rot. Bonds5

About 2-[(2-acetamido-1,3-thiazol-4-yl)methylamino]propanoic acid

2-[(2-acetamido-1,3-thiazol-4-yl)methylamino]propanoic acid (PubChem CID 43466795) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-[(2-acetamido-1,3-thiazol-4-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-acetamido-1,3-thiazol-4-yl)methylamino]propanoic acid
PubChem CID43466795
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name2-[(2-acetamido-1,3-thiazol-4-yl)methylamino]propanoic acid
SMILESCC(=O)Nc1nc(CNC(C)C(=O)O)cs1
InChIInChI=1S/C9H13N3O3S/c1-5(8(14)15)10-3-7-4-16-9(12-7)11-6(2)13/h4-5,10H,3H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKeyWXMPWZKTGORWEH-UHFFFAOYSA-N
XLogP0.66
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 43170831
N-[4-[(prop-2-ynylamino)methyl]-1,3-thiazol-2-yl]acetamide
CID 130734517
N-[4-[[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 95979431
3-[(2-acetamido-1,3-thiazol-4-yl)methylsulfanyl]-2-aminopropanoic acid
CID 43414247
N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]acetamide
CID 47263059
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
3-[(2-acetamido-1,3-thiazol-4-yl)methyl-ethylamino]butanoic acid
CID 62826038
2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid
CID 120913274
N-[4-(3-aminobutylsulfanylmethyl)-1,3-thiazol-2-yl]acetamide
CID 66233966
[4-(hydroxymethyl)-1,3-thiazol-2-yl]carbamic acid
CID 87112196
N-methyl-4-[(propan-2-ylamino)methyl]-1,3-thiazol-2-amine
CID 130632484
4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103246287

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-1,3-thiazol-4-yl)methylamino]propanoic acid?
The IUPAC name of 2-[(2-acetamido-1,3-thiazol-4-yl)methylamino]propanoic acid (CID 43466795) is 2-[(2-acetamido-1,3-thiazol-4-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-acetamido-1,3-thiazol-4-yl)methylamino]propanoic acid?
The canonical SMILES for 2-[(2-acetamido-1,3-thiazol-4-yl)methylamino]propanoic acid is CC(=O)Nc1nc(CNC(C)C(=O)O)cs1.
What is the InChIKey of 2-[(2-acetamido-1,3-thiazol-4-yl)methylamino]propanoic acid?
The InChIKey is WXMPWZKTGORWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-5(8(14)15)10-3-7-4-16-9(12-7)11-6(2)13/h4-5,10H,3H2,1-2H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-[(2-acetamido-1,3-thiazol-4-yl)methylamino]propanoic acid?
2-[(2-acetamido-1,3-thiazol-4-yl)methylamino]propanoic acid has a molecular weight of 243.29 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-1,3-thiazol-4-yl)methylamino]propanoic acid is sourced from PubChem (CID 43466795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).