| CAS Number | 787549-26-2 |
| Catalog Number | AG00GAOK(AGN-PC-0WAI9Y) |
| Chemical Name | MOCPAC |
| IUPAC Name | benzyl N-[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(propanoylamino)hexan-2-yl]carbamate |
| InChI | InChI=1S/C27H31N3O6/c1-3-24(31)28-14-8-7-11-22(30-27(34)35-17-19-9-5-4-6-10-19)26(33)29-20-12-13-21-18(2)15-25(32)36-23(21)16-20/h4-6,9-10,12-13,15-16,22H,3,7-8,11,14,17H2,1-2H3,(H,28,31)(H,29,33)(H,30,34)/t22-/m0/s1 |
| InChI Key | BFDGUJKFQRJHJM-QFIPXVFZSA-N |
| MDL Number | MFCD08705325 |
| Molecular Formula | C27H31N3O6 |
| Molecular Weight | 493.5515 |
| SMILES | C(OCC1=CC=CC=C1)(=O)N[C@H](C(NC1=CC=C2C(=C1)OC(=O)C=C2C)=O)CCCCNC(=O)CC |
| Synonyms | MOCPAC,
787549-26-2,
CHEMBL184857,
DTXSID10462150,
MFCD08705325,
ZINC13829401,
MOCPAC, >=95% (HPLC), solid,
Benzyl (S)-[1-(4-methyl-2-oxo-2H-chromen-7-ylcarbamoyl)-5-propionylaminopentyl]carbamate,
NCGC00165828-01,
AC1Q2RTN,
CID11317885,
Benzyl N-[(1S)-1-[(4-methyl-2-oxo-chromen-7-yl)carbamoyl]-5-(propanoylamino)pentyl]carbamate,
phenylmethyl N-[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(propanoylamino)hexan-2-yl]carbamate,
|
| Complexity | 807 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 493.221286g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 493.6g/mol |
| Monoisotopic Mass | 493.221286g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 123Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number