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

C9H12N2O4S — CID 15821112

IUPAC3-[2-carboxyethyl(1,3-thiazol-2-yl)amino]propanoic acid
SMILESO=C(O)CCN(CCC(=O)O)c1nccs1
InChIInChI=1S/C9H12N2O4S/c12-7(13)1-4-11(5-2-8(14)15)9-10-3-6-16-9/h3,6H,1-2,4-5H2,(H,12,13)(H,14,15)
InChIKeyFCIXTDQCSGZVEM-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.90
Rot. Bonds7

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

3-[2-carboxyethyl(1,3-thiazol-2-yl)amino]propanoic acid (PubChem CID 15821112) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-[2-carboxyethyl(1,3-thiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl(1,3-thiazol-2-yl)amino]propanoic acid
PubChem CID15821112
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name3-[2-carboxyethyl(1,3-thiazol-2-yl)amino]propanoic acid
SMILESO=C(O)CCN(CCC(=O)O)c1nccs1
InChIInChI=1S/C9H12N2O4S/c12-7(13)1-4-11(5-2-8(14)15)9-10-3-6-16-9/h3,6H,1-2,4-5H2,(H,12,13)(H,14,15)
InChIKeyFCIXTDQCSGZVEM-UHFFFAOYSA-N
XLogP0.90
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-carboxyethyl(1,3-thiazol-2-yl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-((1,3-Thiazol-2-yl)amino)propanoic acid
CID 10559109
3-Azapentanedioic acid, 3-(2-thiazolyl)-
CID 3115033
2-[(1,3-Thiazol-2-yl)carbamoyl]acetic acid
CID 12655699
4,4,4-Trifluoro-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butanoic acid
CID 63067540
1-(1,3-Thiazol-2-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708373
3,3,3-Trifluoro-2-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]propanoic acid
CID 80996624
2,2-Difluoro-3-(1,3-thiazol-2-ylamino)propanoic acid
CID 130600679
3-[2,2,2-trifluoro-N-(1,3-thiazol-2-yl)acetamido]propanoic acid
CID 165911358
3-(2-Amino-1,3-thiazol-3-ium-3-yl)propanoate
CID 24182271
2-Amino-3-(2-carboxyethyl)-1,3-thiazol-3-ium chloride
CID 24182272
2-[Methyl(1,3-thiazol-2-yl)amino]acetic acid
CID 16781373
(2S)-2-[methyl(1,3-thiazol-2-yl)amino]-4-sulfanylbutanoic acid
CID 44545841

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl(1,3-thiazol-2-yl)amino]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl(1,3-thiazol-2-yl)amino]propanoic acid (CID 15821112) is 3-[2-carboxyethyl(1,3-thiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl(1,3-thiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl(1,3-thiazol-2-yl)amino]propanoic acid is O=C(O)CCN(CCC(=O)O)c1nccs1.
What is the InChIKey of 3-[2-carboxyethyl(1,3-thiazol-2-yl)amino]propanoic acid?
The InChIKey is FCIXTDQCSGZVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c12-7(13)1-4-11(5-2-8(14)15)9-10-3-6-16-9/h3,6H,1-2,4-5H2,(H,12,13)(H,14,15).
What are the key properties of 3-[2-carboxyethyl(1,3-thiazol-2-yl)amino]propanoic acid?
3-[2-carboxyethyl(1,3-thiazol-2-yl)amino]propanoic acid has a molecular weight of 244.27 g/mol, XLogP of 0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl(1,3-thiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 15821112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).