3-amino-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoic acid

C10H11N3O2S — CID 136988948

IUPAC3-amino-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESNC(CC(=O)O)c1csc(-c2ccc[nH]2)n1
InChIInChI=1S/C10H11N3O2S/c11-6(4-9(14)15)8-5-16-10(13-8)7-2-1-3-12-7/h1-3,5-6,12H,4,11H2,(H,14,15)
InChIKeyXYWDKSNWRWFOCP-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.61
Rot. Bonds4

About 3-amino-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoic acid

3-amino-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 136988948) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-amino-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoic acid
PubChem CID136988948
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name3-amino-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESNC(CC(=O)O)c1csc(-c2ccc[nH]2)n1
InChIInChI=1S/C10H11N3O2S/c11-6(4-9(14)15)8-5-16-10(13-8)7-2-1-3-12-7/h1-3,5-6,12H,4,11H2,(H,14,15)
InChIKeyXYWDKSNWRWFOCP-UHFFFAOYSA-N
XLogP1.61
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]propanoic acid
CID 116902333
(3R)-3-amino-3-(2-methyl-1,3-thiazol-4-yl)propanoic acid
CID 55270490
2-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]acetic acid
CID 116965645
1-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]ethanone
CID 136984683
methyl 2-(1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylate
CID 136984627
ethyl (3R)-3-amino-3-[2-(2,6-dimethylphenyl)-1,3-thiazol-4-yl]propanoate
CID 176789649
(3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid
CID 55273447
methyl 2-methyl-2-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoate
CID 136988902
2-amino-2-[4-methyl-2-(1H-pyrrol-2-yl)-1,3-thiazol-5-yl]ethanol
CID 136988683
3-(2-thiophen-2-yl-1,3-thiazol-4-yl)butanoic acid
CID 116889223
4-amino-3-methyl-4-(1H-pyrrol-2-yl)butanoic acid
CID 116938180
3-amino-3-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]propanoic acid
CID 116890756

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-amino-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoic acid (CID 136988948) is 3-amino-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-amino-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-amino-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoic acid is NC(CC(=O)O)c1csc(-c2ccc[nH]2)n1.
What is the InChIKey of 3-amino-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is XYWDKSNWRWFOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c11-6(4-9(14)15)8-5-16-10(13-8)7-2-1-3-12-7/h1-3,5-6,12H,4,11H2,(H,14,15).
What are the key properties of 3-amino-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoic acid?
3-amino-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 237.28 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[2-(1H-pyrrol-2-yl)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 136988948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).