| CAS Number | 176504-88-4 |
| Catalog Number | AG00BACT(AGN-PC-0O504F) |
| Chemical Name | (S)-Methyl 2-((tert-butoxycarbonyl)amino)-3,3-dimethylbutanoate |
| IUPAC Name | methyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate |
| InChI | InChI=1S/C12H23NO4/c1-11(2,3)8(9(14)16-7)13-10(15)17-12(4,5)6/h8H,1-7H3,(H,13,15)/t8-/m1/s1 |
| InChI Key | NDACBWZNPPVOJB-MRVPVSSYSA-N |
| MDL Number | MFCD11113188 |
| Molecular Formula | C12H23NO4 |
| Molecular Weight | 245.3153 |
| SMILES | COC(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C |
| Synonyms | 176504-88-4,
(S)-Methyl 2-((tert-butoxycarbonyl)amino)-3,3-dimethylbutanoate,
L-Valine, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-, methyl ester,
SCHEMBL7818885,
KS-00000M8F,
MFCD11113188,
ZINC78806004,
AKOS027439341,
DS-18974,
(S)-2-[(tert-Butyloxycarbonyl)amino]-3,3-dimethylbutanoic acid methyl ester,
NDACBWZNPPVOJB-MRVPVSSYSA-N,
CID10977721,
2-tert-butoxycarbonylamino-3,3-dimethylbutyric acid methyl ester,
Methyl 3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate,
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| Complexity | 286 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 245.163g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 245.319g/mol |
| Monoisotopic Mass | 245.163g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 64.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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