| CAS Number | 180977-34-8 |
| Catalog Number | AG00ABNW |
| Chemical Name | FTI 277 hydrochloride |
| IUPAC Name | methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;hydrochloride |
| InChI | InChI=1S/C22H29N3O3S2.ClH/c1-28-22(27)20(10-11-30-2)25-21(26)18-9-8-17(24-13-16(23)14-29)12-19(18)15-6-4-3-5-7-15;/h3-9,12,16,20,24,29H,10-11,13-14,23H2,1-2H3,(H,25,26);1H/t16-,20+;/m1./s1 |
| InChI Key | PIAFFJUUNXEDEW-PXPMWPIZSA-N |
| MDL Number | MFCD28385886 |
| Molecular Formula | C22H30ClN3O3S2 |
| Molecular Weight | 484.0749 |
| SMILES | C(N[C@@H](CCSC)C(OC)=O)(=O)C1=C(C=C(NC[C@H](CS)N)C=C1)C2=CC=CC=C2.Cl |
| Synonyms | FTI 277 HCl,
180977-34-8,
FTI-277 (hydrochloride),
FTI 277 hydrochloride,
fti-277-hcl,
SCHEMBL8492805,
EX-A2211,
HY-15872A,
s7465,
AKOS030526672,
CS-3863,
B5842,
methyl (2S)-2-[(4-{[(2R)-2-amino-3-sulfanylpropyl]amino}-2-phenylphenyl)formamido]-4-(methylsulfanyl)butanoate hydrochloride,
FTI-277 hydrochloride,
4-[2(R)-amino-3-mercaptopropyl]amino-2-phenylbenzoyl-(S)-methionine methyl ester hydrochloride,
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| Complexity | 532 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 483.142g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 484.07g/mol |
| Monoisotopic Mass | 483.142g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 120A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
Lot Number