| CAS Number | 131669-07-3 |
| Catalog Number | AG000ZK9(AGN-PC-0WCZCF) |
| Chemical Name | (S)-2-(((Benzyloxy)carbonyl)amino)-3-(4-cyanophenyl)propanoic acid |
| IUPAC Name | (2S)-3-(4-cyanophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid |
| InChI | InChI=1S/C18H16N2O4/c19-11-14-8-6-13(7-9-14)10-16(17(21)22)20-18(23)24-12-15-4-2-1-3-5-15/h1-9,16H,10,12H2,(H,20,23)(H,21,22)/t16-/m0/s1 |
| InChI Key | HNPWZDAPPQRAAF-INIZCTEOSA-N |
| MDL Number | MFCD02094456 |
| Molecular Formula | C18H16N2O4 |
| Molecular Weight | 324.3306 |
| SMILES | O=C(O)[C@@H](NC(OCC1=CC=CC=C1)=O)CC2=CC=C(C#N)C=C2 |
| Synonyms | 131669-07-3,
(S)-2-(((Benzyloxy)carbonyl)amino)-3-(4-cyanophenyl)propanoic acid,
Cbz-4-Cyano-L-Phenylalanine,
SCHEMBL8234111,
DTXSID30624576,
ZINC2389723,
5871AA,
MFCD02094456,
AJ-35609,
AX8038945,
N-[(Benzyloxy)carbonyl]-4-cyano-L-phenylalanine,
L-Phenylalanine, 4-cyano-N-[(phenylmethoxy)carbonyl]-,
C18H16N2O4,
(S)-2-(((Benzyloxy)carbonyl)amino)-3-(4-cyanophenyl)propanoicacid,
(2S)-2-{[(benzyloxy)carbonyl]amino}-3-(4-cyanophenyl)propanoic acid,
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| Complexity | 471 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 324.111g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 324.336g/mol |
| Monoisotopic Mass | 324.111g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 99.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H312-H332
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Packing Group
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Precautionary statements
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P280
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UN Code
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Certificate of Analysis
Lot Number