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

C13H21N3O2S — CID 82310414

IUPAC3-[(4-methyl-1,3-thiazol-2-yl)-(2-pyrrolidin-1-ylethyl)amino]propanoic acid
SMILESCc1csc(N(CCC(=O)O)CCN2CCCC2)n1
InChIInChI=1S/C13H21N3O2S/c1-11-10-19-13(14-11)16(7-4-12(17)18)9-8-15-5-2-3-6-15/h10H,2-9H2,1H3,(H,17,18)
InChIKeyYSYOOAIEKNETRZ-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.83
Rot. Bonds7

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

3-[(4-methyl-1,3-thiazol-2-yl)-(2-pyrrolidin-1-ylethyl)amino]propanoic acid (PubChem CID 82310414) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-thiazol-2-yl)-(2-pyrrolidin-1-ylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-1,3-thiazol-2-yl)-(2-pyrrolidin-1-ylethyl)amino]propanoic acid
PubChem CID82310414
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name3-[(4-methyl-1,3-thiazol-2-yl)-(2-pyrrolidin-1-ylethyl)amino]propanoic acid
SMILESCc1csc(N(CCC(=O)O)CCN2CCCC2)n1
InChIInChI=1S/C13H21N3O2S/c1-11-10-19-13(14-11)16(7-4-12(17)18)9-8-15-5-2-3-6-15/h10H,2-9H2,1H3,(H,17,18)
InChIKeyYSYOOAIEKNETRZ-UHFFFAOYSA-N
XLogP1.83
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-piperidin-1-ylethyl)amino]propanoic acid
CID 95508684
3-[(4-methyl-1,3-thiazol-2-yl)-prop-2-enylamino]propanoic acid
CID 82309812
3-[(2-methylphenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 82309766
3-[(4-chlorophenyl)methyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 95507480
4-[(4-methyl-1,3-thiazol-2-yl)-propan-2-ylamino]butanoic acid
CID 60828366
4-[2-carboxyethyl-(4-propan-2-yl-1,3-thiazol-2-yl)amino]butanoic acid
CID 82310506
3-[3-cyano-N-(2-pyrrolidin-1-ylethyl)anilino]propanoic acid
CID 82319736
4-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]butanoic acid
CID 119135128
3-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 95507274
2-[1-[methyl-(4-methyl-1,3-thiazol-2-yl)amino]cyclohexyl]acetic acid
CID 65243216
3-[pyridin-4-ylmethyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329915
2-methyl-3-[2-piperidin-1-ylethyl(1,3-thiazol-2-yl)amino]propanoic acid
CID 82310458

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)-(2-pyrrolidin-1-ylethyl)amino]propanoic acid?
The IUPAC name of 3-[(4-methyl-1,3-thiazol-2-yl)-(2-pyrrolidin-1-ylethyl)amino]propanoic acid (CID 82310414) is 3-[(4-methyl-1,3-thiazol-2-yl)-(2-pyrrolidin-1-ylethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-methyl-1,3-thiazol-2-yl)-(2-pyrrolidin-1-ylethyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-methyl-1,3-thiazol-2-yl)-(2-pyrrolidin-1-ylethyl)amino]propanoic acid is Cc1csc(N(CCC(=O)O)CCN2CCCC2)n1.
What is the InChIKey of 3-[(4-methyl-1,3-thiazol-2-yl)-(2-pyrrolidin-1-ylethyl)amino]propanoic acid?
The InChIKey is YSYOOAIEKNETRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-11-10-19-13(14-11)16(7-4-12(17)18)9-8-15-5-2-3-6-15/h10H,2-9H2,1H3,(H,17,18).
What are the key properties of 3-[(4-methyl-1,3-thiazol-2-yl)-(2-pyrrolidin-1-ylethyl)amino]propanoic acid?
3-[(4-methyl-1,3-thiazol-2-yl)-(2-pyrrolidin-1-ylethyl)amino]propanoic acid has a molecular weight of 283.40 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-thiazol-2-yl)-(2-pyrrolidin-1-ylethyl)amino]propanoic acid is sourced from PubChem (CID 82310414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).