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

C10H14N2O4S — CID 3831805

IUPAC3-[2-carboxyethyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
SMILESCc1csc(N(CCC(=O)O)CCC(=O)O)n1
InChIInChI=1S/C10H14N2O4S/c1-7-6-17-10(11-7)12(4-2-8(13)14)5-3-9(15)16/h6H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyTXFVSAZJQCAPAW-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.21
Rot. Bonds7

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

3-[2-carboxyethyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid (PubChem CID 3831805) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3-[2-carboxyethyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
PubChem CID3831805
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name3-[2-carboxyethyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid
SMILESCc1csc(N(CCC(=O)O)CCC(=O)O)n1
InChIInChI=1S/C10H14N2O4S/c1-7-6-17-10(11-7)12(4-2-8(13)14)5-3-9(15)16/h6H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyTXFVSAZJQCAPAW-UHFFFAOYSA-N
XLogP1.21
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid (CID 3831805) is 3-[2-carboxyethyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid is Cc1csc(N(CCC(=O)O)CCC(=O)O)n1.
What is the InChIKey of 3-[2-carboxyethyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid?
The InChIKey is TXFVSAZJQCAPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-7-6-17-10(11-7)12(4-2-8(13)14)5-3-9(15)16/h6H,2-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[2-carboxyethyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid?
3-[2-carboxyethyl-(4-methyl-1,3-thiazol-2-yl)amino]propanoic acid has a molecular weight of 258.30 g/mol, XLogP of 1.21, 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-methyl-1,3-thiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 3831805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).