2-[carboxymethyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetic acid

C9H12N2O4S — CID 65065646

IUPAC2-[carboxymethyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetic acid
SMILESCC(c1nccs1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H12N2O4S/c1-6(9-10-2-3-16-9)11(4-7(12)13)5-8(14)15/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15)
InChIKeyDYHJIMUKMURBTM-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.68
Rot. Bonds6

About 2-[carboxymethyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetic acid

2-[carboxymethyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetic acid (PubChem CID 65065646) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-[carboxymethyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetic acid
PubChem CID65065646
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name2-[carboxymethyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetic acid
SMILESCC(c1nccs1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H12N2O4S/c1-6(9-10-2-3-16-9)11(4-7(12)13)5-8(14)15/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15)
InChIKeyDYHJIMUKMURBTM-UHFFFAOYSA-N
XLogP0.68
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetic acid (CID 65065646) is 2-[carboxymethyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetic acid is CC(c1nccs1)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetic acid?
The InChIKey is DYHJIMUKMURBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-6(9-10-2-3-16-9)11(4-7(12)13)5-8(14)15/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[carboxymethyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetic acid?
2-[carboxymethyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetic acid has a molecular weight of 244.27 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetic acid is sourced from PubChem (CID 65065646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).