| CAS Number | 1228547-87-2 |
| Catalog Number | AG000JLB(AGN-PC-0WAMA0) |
| Chemical Name | Benzeneacetic acid, 2-bromo-α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αS)- |
| IUPAC Name | (2S)-2-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid |
| InChI | InChI=1S/C13H16BrNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-6-4-5-7-9(8)14/h4-7,10H,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1 |
| InChI Key | XAAGWHKTRALRLO-JTQLQIEISA-N |
| MDL Number | MFCD07371725 |
| Molecular Formula | C13H16BrNO4 |
| Molecular Weight | 330.1744 |
| SMILES | O=C(O)[C@H](C1=CC=CC=C1Br)NC(OC(C)(C)C)=O |
| Synonyms | 1228547-87-2,
(S)-2-(2-Bromophenyl)-2-((tert-butoxycarbonyl)amino)acetic acid,
(2S)-2-[(TERT-BUTOXY)CARBONYLAMINO]-2-(2-BROMOPHENYL)ACETIC ACID,
KS-00000T0S,
MFCD07371725,
ZINC26423365,
AKOS025395771,
AB32776,
DS-8149,
AX8297100,
N-(tert-Butoxycarbonyl)-2-bromo-L-phenylglycine,
Benzeneacetic acid, 2-bromo-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-, (alphaS)-,
|
| Complexity | 340 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 329.026g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 330.178g/mol |
| Monoisotopic Mass | 329.026g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 75.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
|
Hazard Class
|
|
|
Hazard statements
|
H302
|
|
Packing Group
|
|
|
Precautionary statements
|
P280-P305+P351+P338
|
|
UN Code
|
|
Certificate of Analysis
Lot Number