| CAS Number | 52689-20-0 |
| Catalog Number | AG00DASE(AGN-PC-0WB4M1) |
| Chemical Name | 3-(1-Benzyl-5-oxo-2-thioxoimidazolidin-4-YL)propanoic acid |
| IUPAC Name | 3-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid |
| InChI | InChI=1S/C13H14N2O3S/c16-11(17)7-6-10-12(18)15(13(19)14-10)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,19)(H,16,17) |
| InChI Key | KADCBAPDPZQMFI-UHFFFAOYSA-N |
| MDL Number | MFCD02855406 |
| Molecular Formula | C13H14N2O3S |
| Molecular Weight | 278.3269 |
| SMILES | N1(CC2C=CC=CC=2)C(=O)C(NC1=S)CCC(O)=O |
| Synonyms | 52689-20-0,
3-(1-BENZYL-5-OXO-2-THIOXOIMIDAZOLIDIN-4-YL)PROPANOIC ACID,
CHEMBRDG-BB 6570808,
3-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid,
AC1MYV4O,
CTK4J6303,
DTXSID00397528,
ZX-CM016800,
MFCD02855406,
AKOS022184448,
ACM52689200,
W-9802,
3-(1-Benzyl-5-oxo-2-thioxo-4-imidazolidinyl)propanoic acid,
CHEMBRDG-BB6570808,
CID3862748,
3-(1-benzyl-5-oxo-2-sulfanylidene-imidazolidin-4-yl)propanoic Acid,
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| Complexity | 380 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 278.073g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 278.326g/mol |
| Monoisotopic Mass | 278.073g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 102A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
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Certificate of Analysis
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