3-[methyl-[2-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]propanoic acid

C13H16N2O2S2 — CID 82103529

IUPAC3-[methyl-[2-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]propanoic acid
SMILESCN(CCC(=O)O)CCc1nc(-c2cccs2)cs1
InChIInChI=1S/C13H16N2O2S2/c1-15(7-5-13(16)17)6-4-12-14-10(9-19-12)11-3-2-8-18-11/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyUMKDLQRLLFIOIB-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.82
Rot. Bonds7

About 3-[methyl-[2-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]propanoic acid

3-[methyl-[2-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]propanoic acid (PubChem CID 82103529) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 3-[methyl-[2-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]propanoic acid
PubChem CID82103529
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name3-[methyl-[2-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]propanoic acid
SMILESCN(CCC(=O)O)CCc1nc(-c2cccs2)cs1
InChIInChI=1S/C13H16N2O2S2/c1-15(7-5-13(16)17)6-4-12-14-10(9-19-12)11-3-2-8-18-11/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyUMKDLQRLLFIOIB-UHFFFAOYSA-N
XLogP2.82
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl-[2-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]sulfamic acid
CID 175911363
2-(4-thiophen-2-yl-1,3-thiazol-2-yl)acetamide
CID 9173961
1-(4-thiophen-2-yl-1,3-thiazol-2-yl)propan-2-one
CID 116966409
3-methyl-4-(4-thiophen-2-yl-1,3-thiazol-2-yl)butanoic acid
CID 116968699
2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]butanoic acid
CID 116969594
2-[2-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethylamino]butan-1-ol
CID 82103012
3-(4-thiophen-2-yl-1,3-thiazol-2-yl)propane-1-thiol
CID 116968907
3-(dimethylamino)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
CID 110442461
4-[methyl-(2-methyl-6-thiophen-2-ylpyridine-3-carbonyl)amino]butanoic acid
CID 120513830
4-amino-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pentanamide
CID 120558829
2-methyl-3-(4-thiophen-2-yl-1,3-thiazol-2-yl)propan-1-ol
CID 82117281
4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methoxy]benzoic acid
CID 20983584

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]propanoic acid (CID 82103529) is 3-[methyl-[2-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]propanoic acid is CN(CCC(=O)O)CCc1nc(-c2cccs2)cs1.
What is the InChIKey of 3-[methyl-[2-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]propanoic acid?
The InChIKey is UMKDLQRLLFIOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-15(7-5-13(16)17)6-4-12-14-10(9-19-12)11-3-2-8-18-11/h2-3,8-9H,4-7H2,1H3,(H,16,17).
What are the key properties of 3-[methyl-[2-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]propanoic acid?
3-[methyl-[2-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]propanoic acid has a molecular weight of 296.42 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(4-thiophen-2-yl-1,3-thiazol-2-yl)ethyl]amino]propanoic acid is sourced from PubChem (CID 82103529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).