| CAS Number | 113850-71-8 |
| Catalog Number | AG019EPS(AGN-PC-0P5GU8) |
| Chemical Name | (S)-Methyl 2-((Tert-Butoxycarbonyl)Amino)-3-(3-Iodo-4-Methoxyphenyl)Propanoate |
| IUPAC Name | methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate |
| InChI | InChI=1S/C16H22INO5/c1-16(2,3)23-15(20)18-12(14(19)22-5)9-10-6-7-13(21-4)11(17)8-10/h6-8,12H,9H2,1-5H3,(H,18,20)/t12-/m0/s1 |
| InChI Key | ZKEGIIYHOVXZKD-LBPRGKRZSA-N |
| MDL Number | MFCD28991824 |
| Molecular Formula | C16H22INO5 |
| Molecular Weight | 435.2540 |
| SMILES | COC(=O)[C@H](Cc1ccc(OC)c(I)c1)NC(=O)OC(C)(C)C |
| Synonyms | 113850-71-8,
(S)-Methyl 2-((tert-butoxycarbonyl)amino)-3-(3-iodo-4-methoxyphenyl)propanoate,
SCHEMBL12706536,
MFCD28991824,
ZINC34173487,
CS-0038182,
N-(tert-Butoxycarbonyl)-O-methyl-3-iodo-L-tyrosine methyl ester,
methyl (2S)-3-(3-iodo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate,
Methyl (S)-2-((tert-butoxycarbonyl)amino)-3-(3-iodo-4-methoxyphenyl)propanoate,
CID11396408,
Methyl (2S)-3-(3-iodo-4-methoxy-phenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate,
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| Complexity | 410 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 435.054g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 435.258g/mol |
| Monoisotopic Mass | 435.054g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 73.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
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Certificate of Analysis
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