Boc-(S)-3-Amino-4-(4-chloro-phenyl)-butyric acid
Basic information
- CAS
270596-42-4- Standard SMILES
CC(C)(C)OC(=O)N[C@H](CC(=O)O)Cc1ccc(Cl)cc1- InChIKey
XHNLLTGZBXJRGH-LBPRGKRZSA-N- Molecular formula
- C15H20ClNO4
- Average molar mass
- 313.77 g/mol
- Monoisotopic mass
- 313.1080858
Names & identifiers
- Preferred name
- Boc-(S)-3-Amino-4-(4-chloro-phenyl)-butyric acid
- IUPAC
- (3S)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
- English name
- Boc-(S)-3-amino-4-(4-chloro-phenyl)-butyric acid
- Molecular formula
- C15H20ClNO4
- Molecular weight
- 313.78
Names & synonyms
Boc-(S)-3-amino-4-(4-chloro-phenyl)-butyric acidRefChem:569740974-625-0270596-42-4(S)-3-((tert-Butoxycarbonyl)amino)-4-(4-chlorophenyl)butanoic acidMFCD01318372(3S)-4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid(S)-Boc-4-chloro-|A-Homophe-OH(S)-4-Chloro-b-(Boc-amino)benzenebutanoic acid(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(4-chlorophenyl)butanoic acid(3S)-3-[(tert-Butoxycarbonyl)amino]-4-(4-chlorophenyl)butanoic acidBoc-(S)-3-Amino-4-(4-chlorophenyl)butanoic acid
Show more names
RARECHEM AK PT B071Boc-b-HoPhe(4-Cl)-OHBoc-β-HoPhe(4-Cl)-OHBOC-L-Β-HOMO-4-CL-PHEBoc-beta-homoPhe(4-Cl)BOC-BETA-HOPHE(4-CL)-OHBOC-PHE(4-CL)-(C*CH2)OHBoc-L-β-HomoPhe(4-Cl)-OH(s)-boc-4-chloro-β-homophe-oh
(3S)-3-(tert-butoxycarbonylamino)-4-(4-chlorophenyl)butanoic acidBoc-beta-HPhe(4-Cl)-OHSCHEMBL5966601DTXSID401147160(S)-3-((tert-Butoxycarbonyl)amino)-4-(4-chlorophenyl)butanoicacidAKOS015948823CS-W009917DS-6588
Database identifiers
- CAS
270596-42-4- PubChem CID
- 2761571
- DTXSID
DTXSID401147160- EC Number
- 974-625-0
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 75.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 359
Physicochemical properties
- Boiling point
- 470 · 470.0±40.0 °C(Predicted)
- Density
- 1.22 · 1.220±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- form
- solid
- pka
- 4.4 · 4.40±0.10(Predicted)
- Appearance
- White to off-white Solid
- Major Application
- peptide synthesis
- InChI
- 1S/C15H20ClNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
- InChIKey
- XHNLLTGZBXJRGH-LBPRGKRZSA-N
- SMILES
- CC(C)(C)OC(=O)N[C@H](CC(O)=O)Cc1ccc(Cl)cc1
- CAS DataBase Reference
- 270596 · 270596-42-4(CAS DataBase Reference)
- UNSPSC Code
- 12352209 · 12352209
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (50%)
Safety data
- F
- 10
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Usespeptide synthesis
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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