Boc-2-methyl-D-phenylalanine

HCID 7020751

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Basic information

CAS: 80102-29-0
Standard SMILES: Cc1ccccc1C[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIKey: PCGOCPOJLMLJAR-GFCCVEGCSA-N
Molecular formula: C15H21NO4
Average molar mass: 279.33 g/mol
Monoisotopic mass: 279.14705815

Names & identifiers

Preferred name: Boc-2-methyl-D-phenylalanine
IUPAC: (2R)-3-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
English name: BOC-D-2-Methylphe
Molecular formula: C15H21NO4
Molecular weight: 279.33

Names & synonyms

80102-29-0Boc-2-methyl-D-phenylalanineBoc-D-Phe(2-Me)-OHMFCD00671403(R)-2-((tert-Butoxycarbonyl)amino)-3-(o-tolyl)propanoic acid(2R)-3-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acidBOC-D-2-METHYLPHEN-Boc-2-methyl-D-phenylalanine(2R)-2-(tert-butoxycarbonylamino)-3-(o-tolyl)propanoic acidSCHEMBL269929DTXSID60427279(2R)-2-[(tert-butoxy)carbonylamino]-3-(2-methylphenyl)propanoic acid

Show more names

Boc-D-2-CH3-PheBOC-O-ME-D-PHE-OHBoc-D-2-Me-Phe-OHRARECHEM BK PT 0059BOC-D-2-METHYLPHENYLBoc-D-2-Methyl-phe-OHBoc-2-Methy-D-PhenylalanineBOC-D-2-METHYLPHENYLALANINE

SBB064573AKOS015890211AC-9917CS-W012285DS-8292HY-W011569SY106919Boc-D-Phe(2-Me)-OH, >=98.0% (TLC)

Database identifiers

CAS: 80102-29-0
PubChem CID: 7020751
DTXSID: DTXSID60427279

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 20
Formal charge: 0
Complexity: 348

Physicochemical properties

Melting point: 116 °C · 116°C
Boiling point: 442.5 · 442.5±40.0 °C(Predicted)
alpha: 16 · 16 º (c=1,MeOH)
Density: 1.14 · 1.140±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.92 · 3.92±0.11(Predicted)
Appearance: White to off-white Solid
optical activity: Consistent with structure
Major Application: peptide synthesis
InChI: 1S/C15H21NO4/c1-10-7-5-6-8-11(10)9-12(13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m1/s1
InChIKey: PCGOCPOJLMLJAR-GFCCVEGCSA-N
SMILES: Cc1ccccc1C[C@@H](NC(=O)OC(C)(C)C)C(O)=O
CAS DataBase Reference: 80102 · 80102-29-0(CAS DataBase Reference)
UNSPSC Code: 12352209 · 12352209
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2922498590 · 2922498590
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2922498590
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications

Usespeptide synthesis

Suppliers100 total

北京华美互利生物化工010-56205725 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

江苏吉泰肽业科技有限公司18936337900 18936337900 · [email protected]

江苏生康迈翔科技有限公司18217475093 · [email protected]

上海哲研生物科技有限公司021-18017610038 18017610038 · [email protected]

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Compound notes

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