| CAS Number | 331763-49-6 |
| Catalog Number | AG00BXSH(AGN-PC-0WBO6J) |
| Chemical Name | (4R,5S)-4-{[(tert-butoxy)carbonyl]amino}-5-methylheptanoic acid |
| IUPAC Name | (4R,5S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid |
| InChI | InChI=1S/C13H25NO4/c1-6-9(2)10(7-8-11(15)16)14-12(17)18-13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,17)(H,15,16)/t9-,10+/m0/s1 |
| InChI Key | AHJOCXORPOFIQH-VHSXEESVSA-N |
| MDL Number | MFCD28975394 |
| Molecular Formula | C13H25NO4 |
| Molecular Weight | 259.3419 |
| SMILES | CC[C@@H]([C@H](NC(=O)OC(C)(C)C)CCC(=O)O)C |
| Synonyms | 331763-49-6,
(4R,5S)-4-{[(tert-butoxy)carbonyl]amino}-5-methylheptanoic acid,
ZINC2389782,
5576AH,
MFCD02094559,
AKOS027307819,
RT-005563,
C13H25NO4,
(4R,5S)-Boc-4-amino-5-methyl-heptanoic acid,
4-BOC-(R)-AMINO-5-(S)METHYL HEPTANOIC ACID,
A-8298,
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| Complexity | 283 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 259.178g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 259.346g/mol |
| Monoisotopic Mass | 259.178g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 75.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number