| CAS Number | 1260608-23-8 |
| Catalog Number | AG01EKEY |
| Chemical Name | (3S)-3-(1,3-dioxaindan-5-yl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid |
| IUPAC Name | (3S)-3-(1,3-benzodioxol-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid |
| InChI | InChI=1S/C25H21NO6/c27-24(28)12-21(15-9-10-22-23(11-15)32-14-31-22)26-25(29)30-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20-21H,12-14H2,(H,26,29)(H,27,28)/t21-/m0/s1 |
| InChI Key | LEQQCUYJHOCYJF-NRFANRHFSA-N |
| MDL Number | MFCD04114044 |
| Molecular Formula | C25H21NO6 |
| Molecular Weight | 431.4373 |
| SMILES | OC(C[C@@H](C1=CC2=C(OCO2)C=C1)NC(OCC1C2=C(C=CC=C2)C2=C1C=CC=C2)=O)=O |
| Synonyms | 1260608-23-8,
AC1OE07P,
ZINC2598929,
AKOS034813998,
AB17866,
(3S)-3-(1,3-benzodioxol-5-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid,
(3S)-3-(1,3-dioxaindan-5-yl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid,
(S)-3-BENZO[1,3]DIOXOL-5-YL-3-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-PROPIONIC ACID,
CID7023621,
3-benzo[1,3]dioxol-5-yl-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic Acid,
|
| Complexity | 663 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 431.137g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 431.444g/mol |
| Monoisotopic Mass | 431.137g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 94.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number