| CAS Number | 18904-53-5 |
| Catalog Number | AG00ABDC(AGN-PC-0O5W44) |
| Chemical Name | Z-Val-Trp-OH |
| IUPAC Name | (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid |
| InChI | InChI=1S/C24H27N3O5/c1-15(2)21(27-24(31)32-14-16-8-4-3-5-9-16)22(28)26-20(23(29)30)12-17-13-25-19-11-7-6-10-18(17)19/h3-11,13,15,20-21,25H,12,14H2,1-2H3,(H,26,28)(H,27,31)(H,29,30)/t20-,21-/m0/s1 |
| InChI Key | OFRAUBNHWUYJIM-SFTDATJTSA-N |
| MDL Number | MFCD00238521 |
| Molecular Formula | C24H27N3O5 |
| Molecular Weight | 437.4883 |
| SMILES | C(C1=CC=CC=C1)OC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)O |
| Synonyms | Z-VAL-TRP-OH,
18904-53-5,
MLS001243453,
CHEMBL1592072,
HMS2211I16,
ZINC1579838,
7978AH,
AKOS030632654,
SMR000841577,
K-5666,
(S)-2-((S)-2-(benzyloxycarbonylamino)-3-methylbutanamido)-3-(1H-indol-3-yl)propanoic acid,
Cbz-Val-Trp-H,
C24H27N3O5,
N-(N-((Phenylmethoxy)carbonyl)-L-valyl)-L-tryptophan, aldehyde deriv.,
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| Complexity | 650 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 437.195g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 437.496g/mol |
| Monoisotopic Mass | 437.195g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 121A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number