| CAS Number | 1429749-41-6 |
| Catalog Number | AG01E22S(AGN-PC-0WGDD7) |
| Chemical Name | Phenylmethyl N-[(1S)-1-[(phenylamino)carbonyl]-5-[(1-thioxotetradecyl)amino]pentyl]carbamate |
| IUPAC Name | benzyl N-[(2S)-1-anilino-1-oxo-6-(tetradecanethioylamino)hexan-2-yl]carbamate |
| InChI | InChI=1S/C34H51N3O3S/c1-2-3-4-5-6-7-8-9-10-11-18-26-32(41)35-27-20-19-25-31(33(38)36-30-23-16-13-17-24-30)37-34(39)40-28-29-21-14-12-15-22-29/h12-17,21-24,31H,2-11,18-20,25-28H2,1H3,(H,35,41)(H,36,38)(H,37,39)/t31-/m0/s1 |
| InChI Key | CJQGLLUJIVNREL-HKBQPEDESA-N |
| MDL Number | MFCD30738003 |
| Molecular Formula | C34H51N3O3S |
| Molecular Weight | 581.8520 |
| SMILES | C1(=CC=CC=C1)NC(=O)[C@H](CCCCNC(CCCCCCCCCCCCC)=S)NC(OCC1=CC=CC=C1)=O |
| Synonyms | Thiomyristoyl,
1429749-41-6,
s8245,
AKOS032946700,
ZINC616570764,
CS-6258,
HY-101278,
N-[(1S)-1-[(Phenylamino)carbonyl]-5-[(1-thioxotetradecyl)amino]pentyl]-carbamicAcidPhenylmethylEster,
TM,
|
| Complexity | 693 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 581.365g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 41 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 581.86g/mol |
| Monoisotopic Mass | 581.365g/mol |
| Rotatable Bond Count | 23 |
| Topological Polar Surface Area | 112A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 9.6 |
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Certificate of Analysis
Lot Number