| CAS Number | 1279713-77-7 |
| Catalog Number | AG01E68D |
| Chemical Name | CUCPT4A |
| IUPAC Name | (2R)-2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-phenylpropanoic acid |
| InChI | InChI=1S/C18H13ClFNO3S/c19-15-12-7-6-11(20)9-14(12)25-16(15)17(22)21-13(18(23)24)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,21,22)(H,23,24)/t13-/m1/s1 |
| InChI Key | IAASQMCXDRISAV-CYBMUJFWSA-N |
| MDL Number | MFCD27991282 |
| Molecular Formula | C18H13ClFNO3S |
| Molecular Weight | 377.8171 |
| SMILES | OC(=O)[C@H](NC(=O)c1sc2c(c1Cl)ccc(c2)F)Cc1ccccc1 |
| Synonyms | CU CPT 4a,
1279713-77-7,
(R)-2-(3-chloro-6-fluorobenzo[b]thiophene-2-carboxamido)-3-phenylpropanoic acid,
CUCPT4a,
SCHEMBL11951242,
IAASQMCXDRISAV-CYBMUJFWSA-N,
ZINC98052697,
AKOS024458396,
NCGC00379226-01,
EC-000.2521,
N-[(3-Chloro-6-fluorobenzo[b]thien-2-yl)carbonyl]-D-phenylalanine,
N-[(3-Chloro-6-fluorobenzo[b]thiophene-2-yl)carbonyl]-D-phenylalanine,
|
| Complexity | 503 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 377.029g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 377.814g/mol |
| Monoisotopic Mass | 377.029g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 94.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number