tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate

HCID 6998013

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 72155-45-4
Standard SMILES: CC(C)(C)OC(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: ZJTYRNPLVNMVPQ-LBPRGKRZSA-N
Molecular formula: C14H19NO3
Average molar mass: 249.3 g/mol
Monoisotopic mass: 249.13649347

Names & identifiers

Preferred name: tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate
IUPAC: tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamate
English name: N-Boc-L-phenylalaninal
Molecular formula: C14H19NO3
Molecular weight: 249.31

Names & synonyms

tert-butyl N-[(2S)-1-oxo-3-phenylpropan-2-yl]carbamatetert-butyl N-((2S)-1-oxo-3-phenylpropan-2-yl)carbamateRefChem:894916675-936-1N-Boc-L-phenylalaninal72155-45-4boc-phe-choboc-l-phenylalaninalN-Boc-phenylalaninalMFCD00143854(S)-tert-Butyl (1-oxo-3-phenylpropan-2-yl)carbamateCHEMBL94327

Show more names

N-ALPHA-T-BUTBOC-PHE-ALDEHYDEN-T-BOC-L-PHENYLALANINALN-BOC-L-Phenylalaninal,97%N-Boc-L-phenylalaninal 97%

(S)-(-)-2-(tert-Butoxycarbonylamino)-3-phenylpropanaltert-Butyl (S)-(1-oxo-3-phenylpropan-2-yl)carbamateBoc-phenylalaninal(S)-tert-butyl 1-oxo-3-phenylpropan-2-ylcarbamateN-[(1S)-1-Formyl-2-phenylethyl]carbamic Acid 1,1-Dimethylethyl Ester;Boc-L-pheny lalaninalCarbamic acid, [(1S)-1-formyl-2-phenylethyl]-, 1,1-dimethylethyl esterSCHEMBL7094

Database identifiers

CAS: 72155-45-4
PubChem CID: 6998013
DTXSID: DTXSID60426424
ChEMBL: CHEMBL94327
EC Number: 675-936-1
Nikkaji: J302.064I

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 55.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 6
Heavy atoms: 18
Formal charge: 0
Complexity: 277

Physicochemical properties

Melting point: 86 · 86-88 °C (lit.)
alpha: -47 · -47 º (C=0.5 IN MEOH)
Boiling point: 367 · 367.0±35.0 °C(Predicted)
Density: 1.077 · 1.077±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C
solubility: Dichloromethane, Diethyl Ether
pka: 11.38 · 11.38±0.46(Predicted)
form: Solid
color: White to pale brown
optical activity: 20 · [α]20/D 47°, c = 0.5 in methanol
Major Application: peptide synthesis
InChI: 1S/C14H19NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)/t12-/m0/s1
InChIKey: ZJTYRNPLVNMVPQ-LBPRGKRZSA-N
SMILES: [H]C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
CAS DataBase Reference: 72155 · 72155-45-4(CAS DataBase Reference)
UNSPSC Code: 12352209 · 12352209
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
WGK Germany: 3 · 3
HS Code: 29225000 · 29225000
Storage Class: 11 · 11 - Combustible Solids