| CAS Number | 129053-84-5 |
| Catalog Number | AG000YTO(AGN-PC-0PIX9P) |
| Chemical Name | β-Alanine, N-(1H-pyrrol-2-ylcarbonyl)- |
| IUPAC Name | 3-(1H-pyrrole-2-carbonylamino)propanoic acid |
| InChI | InChI=1S/C8H10N2O3/c11-7(12)3-5-10-8(13)6-2-1-4-9-6/h1-2,4,9H,3,5H2,(H,10,13)(H,11,12) |
| InChI Key | WRPNGIQRAJOIRC-UHFFFAOYSA-N |
| MDL Number | MFCD08166665 |
| Molecular Formula | C8H10N2O3 |
| Molecular Weight | 182.1766 |
| SMILES | OC(=O)CCNC(=O)c1ccc[nH]1 |
| Synonyms | 129053-84-5,
3-[(1H-Pyrrole-2-carbonyl)-amino]propionic acid,
3-(1H-Pyrrole-2-carboxamido)propanoic acid,
b-Alanine,N-(1H-pyrrol-2-ylcarbonyl)-,
ACMC-20mt2j,
SCHEMBL9039448,
CTK4B6141,
DTXSID10578881,
KS-00001A7U,
MFCD08166665,
ZINC20214475,
AJ-76306,
AM803141,
N-(1H-Pyrrole-2-carbonyl)-beta-alanine,
N-(1H-Pyrrole-2-ylcarbonyl)-beta-alanine,
beta-Alanine, N-(1H-pyrrol-2-ylcarbonyl)-,
CS-0035976,
3-(1H-pyrrole-2-carbonylamino)propanoic acid,
P50048,
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| Complexity | 206 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 182.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 182.179g/mol |
| Monoisotopic Mass | 182.069g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 82.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.2 |
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Certificate of Analysis
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