3-[2-carboxyethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoic acid

C11H16N2O4S — CID 5116445

IUPAC3-[2-carboxyethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoic acid
SMILESCc1nc(N(CCC(=O)O)CCC(=O)O)sc1C
InChIInChI=1S/C11H16N2O4S/c1-7-8(2)18-11(12-7)13(5-3-9(14)15)6-4-10(16)17/h3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyDVENKSWDWSNPPL-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.52
Rot. Bonds7

About 3-[2-carboxyethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoic acid

3-[2-carboxyethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoic acid (PubChem CID 5116445) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-[2-carboxyethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoic acid
PubChem CID5116445
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name3-[2-carboxyethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoic acid
SMILESCc1nc(N(CCC(=O)O)CCC(=O)O)sc1C
InChIInChI=1S/C11H16N2O4S/c1-7-8(2)18-11(12-7)13(5-3-9(14)15)6-4-10(16)17/h3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyDVENKSWDWSNPPL-UHFFFAOYSA-N
XLogP1.52
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-Tert-butyl-4-methyl-1,3-thiazol-2-yl)-(2-carboxyethyl)amino]propanoic acid
CID 3109045
3-[(3-Amino-3-oxopropyl)-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanamide
CID 1841307
2-[(4,5-Dimethyl-1,3-thiazol-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258565
3-[2-Carboxyethyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
CID 3831805
3-[(4,5-Dimethyl-1,3-thiazol-2-yl)-methylamino]propanoic acid
CID 59226703
3-[2-Carboxylatoethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoate
CID 7043166
2-(Diethylamino)-4-methylthiazole-5-carboxylic acid
CID 28690637
3-[(4,5-Dimethyl-1,3-thiazol-2-yl)carbamoylamino]propanoic acid
CID 39732994
3-[(4,5-Dimethyl-1,3-thiazol-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007133
2-(Dibutylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 55112699
2-[Butan-2-yl(butyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 55113138
3-[(4,5-Dimethyl-1,3-thiazol-2-yl)carbamoyl-ethylamino]butanoic acid
CID 55122855

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoic acid (CID 5116445) is 3-[2-carboxyethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoic acid is Cc1nc(N(CCC(=O)O)CCC(=O)O)sc1C.
What is the InChIKey of 3-[2-carboxyethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoic acid?
The InChIKey is DVENKSWDWSNPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-7-8(2)18-11(12-7)13(5-3-9(14)15)6-4-10(16)17/h3-6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[2-carboxyethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoic acid?
3-[2-carboxyethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoic acid has a molecular weight of 272.33 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl-(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 5116445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).