tert-butyl (2S)-2-amino-3-phenylpropanoate

HCID 6931633CAS 16874-17-2

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)(C)OC(=O)[C@@H](N)Cc1ccccc1
InChIKey: QOISWWBTZMFUEL-NSHDSACASA-N
Molecular formula: C13H19NO2
Average molar mass: 221.29 g/mol
Monoisotopic mass: 221.14157885

Names & identifiers

Preferred name: tert-butyl (2S)-2-amino-3-phenylpropanoate
IUPAC: tert-butyl (2S)-2-amino-3-phenylpropanoate
English name: (S)-3-PHENYLALANINE T-BUTYL ESTER
Molecular formula: C13H19NO2
Molecular weight: 221.3

Names & synonyms

tert-butyl (2S)-2-amino-3-phenylpropanoateRefChem:891710822-393-516874-17-2(S)-tert-Butyl 2-amino-3-phenylpropanoateL-phenylalanine tert-butyl esterL-Phenylalanine, 1,1-dimethylethyl esterMFCD00038270tert-butyl L-phenylalaninateL-PHENYLALANINE t-BUTYL ESTERH-Phe-OtBu(S)-3-Phenylalanine t-Butyl ester

Show more names

L-Phe-OtbuL-Phe-OButL-Phenylalanine tert-butylQOISWWBTZMFUEL-NSHDSACASA-NL-PHENYLALANINE-T-BUTYL ESTER(S)-3-Phenylalaninetert-butylester

phenylalanine tert-butyl esterH-Phe-OButPhe-Ot-BuH-Phe-O-tBuPhe-O-t-BuL-phenylalanine 1,1-dimethylethyl ester(S)-tert-Butyl2-amino-3-phenylpropanoatephenylalanine t-butyl ester

Database identifiers

CAS: 16874-17-2
PubChem CID: 6931633
DTXSID: DTXSID10426131
ChEMBL: CHEMBL1229071
EC Number: 822-393-5
Nikkaji: J245.649D

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 16
Formal charge: 0
Complexity: 227

Physicochemical properties

Boiling point: 140 °C · 140 °C(Press: 3 Torr)
Density: 1.042 · 1.042±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: solid
pka: 7.09 · 7.09±0.33(Predicted)
Appearance: Colorless to light yellow Liquid
optical activity: 17.205 ° · 17.2050° (c=1.0 g/100ml, CHCL3)
InChI: 1S/C13H19NO2/c1-13(2,3)16-12(15)11(14)9-10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3/t11-/m0/s1
InChIKey: QOISWWBTZMFUEL-NSHDSACASA-N
UNSPSC Code: 12352005 · 12352005
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Eye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.