| CAS Number | 171663-00-6 |
| Catalog Number | AG007DSG(AGN-PC-0Q9Y20) |
| Chemical Name | 3-[3-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]propanoic acid |
| IUPAC Name | 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid |
| InChI | InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-10-12-6-4-5-11(9-12)7-8-13(17)18/h4-6,9H,7-8,10H2,1-3H3,(H,16,19)(H,17,18) |
| InChI Key | XTKXCPYRQMMIHI-UHFFFAOYSA-N |
| MDL Number | MFCD08234834 |
| Molecular Formula | C15H21NO4 |
| Molecular Weight | 279.3315 |
| SMILES | O=C(O)CCC1=CC=CC(CNC(OC(C)(C)C)=O)=C1 |
| Synonyms | 171663-00-6,
3-(3-(((tert-Butoxycarbonyl)amino)methyl)phenyl)propanoic acid,
3-(3-((TERT-BUTOXYCARBONYLAMINO)METHYL)PHENYL)PROPANOIC ACID,
3-(3-{[(TERT-BUTOXYCARBONYL)AMINO]METHYL}PHENYL)PROPANOIC ACID,
3-(3-((BOC-AMINO)METHYL)PHENYL)PROPANOIC ACID,
SCHEMBL5729298,
CTK4D4003,
DTXSID00624341,
XTKXCPYRQMMIHI-UHFFFAOYSA-N,
ZINC39952067,
AKOS015916176,
MB05781,
ACM171663006,
AJ-101110,
AX8079569,
TC-066452,
FT-0659835,
I14-5433,
3-(3-tert-butyloxycarbonylaminomethylphenyl)propionic acid,
3-(3-((TERT-BUTOXYCARBONYLAMINO)METHYL)PHENYL)PROPANOICACID,
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| Complexity | 335 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 279.147g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 279.336g/mol |
| Monoisotopic Mass | 279.147g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 75.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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