Basic information
- CAS
98737-29-2- Standard SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H]1CO1- InChIKey
NVPOUMXZERMIJK-QWHCGFSZSA-N- Molecular formula
- C15H21NO3
- Average molar mass
- 263.33 g/mol
- Monoisotopic mass
- 263.15214353
Names & identifiers
- Preferred name
- (2S,3S)-(-)-3-tert-Butoxycarbonylamino-1,2-epoxy-4-phenylbutane
- IUPAC
- tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
- English name
- (2S,3S)-1,2-Epoxy-3-(Boc-amino)-4-phenylbutane
- Molecular formula
- C15H21NO3
- Molecular weight
- 263.33
Names & synonyms
(2S,3S)-1,2-Epoxy-3-(Boc-amino)-4-phenylbutanetert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamateEC 425-420-5(2S,3S)-(-)-3-tert-Butoxycarbonylamino-1,2-epoxy-4-phenylbutaneDTXSID801173325tert-Butyl (1S)-N-(1-((2S)-2-oxiranyl)-2-phenylethyl)carbamatetert-butyl (1S)-N-[1-((2S)-2-oxiranyl)-2-phenylethyl]carbamatetert-butyl N-((1S)-1-((2S)-oxiran-2-yl)-2-phenylethyl)carbamatetert-Butyl N-[(1S)-1-((2S)-Oxiran-2-yl)-2-phenylethyl]carbamateRefChem:398810DTXCID601604718425-420-5
Show more names
(1-oxiranyl-2-phenylethyl)carbamic acid tert-butyl ester[1(S)-BENZYL-2(S),3-EPOXYPROPYL]-CARBAMIC ACID TERT-BUTYL ESTER3S)-1Boc-Epoxide(2S，3S)-BOC-ET-BUTYL [S-(R*TERT-BUTYL [S-(R3S)-3-Boc-amino-12S,3S BOC-EPOXIDE(1S,2S)-Boc epoxide
619-373-198737-29-2(2S,3S)-N-t-Boc-3-amino-1,2-epoxy-4-phenylbutane(2S,3S)-3-Boc-amino-1,2-epoxy-4-phenylbutane286019-82-7MFCD02258997tert-Butyl ((S)-1-((S)-oxiran-2-yl)-2-phenylethyl)carbamate(2S,3S)-(-)-3-(t-BOC-amino)-1,2-Epoxy-4-phenylbutane
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 50.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 305
Physicochemical properties
- Melting point
- 125 · 125-127 °C(lit.)
- alpha
- -7 ° · -7°(23℃, c=0.6, CH3OH)
- Boiling point
- 398.8 · 398.8±25.0 °C(Predicted)
- Density
- 1.118 · 1.118±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- solubility
- soluble in Chloroform, Dichloromethane, Ethyl Acetate, Methanol
- form
- powder to crystal
- pka
- 12.19 · 12.19±0.46(Predicted)
- color
- White to Almost white
- optical activity
- 23 · [α]23/D 7°, c = 0.6 in methanol
- Water Solubility
- Insoluble in water. Soluble in Chloroform, Dichloromethane and Ethyl Acetate.
- InChI
- InChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,16,17)/t12-,13+/m0/s1
- InChIKey
- NVPOUMXZERMIJK-QWHCGFSZSA-N
- SMILES
- C(OC(C)(C)C)(=O)N[C@H]([C@H]1CO1)CC1=CC=CC=C1
Safety & regulation
GHS classification
GHS Classification
Warning
H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Hazard information
Regulatory InformationStatus: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/3202
Hazard Classes and Categories
Aquatic Acute 1 (100%)
Aquatic Acute 1 (100%)
Hazardous to the aquatic environment (acute) - category 1
Aquatic Acute 1
Safety data
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- hs_code
- 29242990
- risk_code
- 10-36/37/38-50/53
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- hazard_code
- F,Xi,N
- safety_code
- 7/9-16-26-36/37/39-61-60
- hazard_class
- 9
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H410
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
Chemistry & industry
Applications
UsesAtazanavir intermediate. Enantiomer S
UsesIt function as a building block employed in the synthesis of HIV-1 protease inhibitors and is also employed in synthesizing (hydroxyethyl)urea peptidomimetrics and arylsulfonamides possessing anti-HIV activity. It is a Enantiomer S. Atazanavir intermediate.
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [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051580855088 18762539991 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
上海策嵘生物科技有限公司[email protected]
济南百隆化学有限公司[email protected] · [email protected]
江苏生康迈翔科技有限公司18217475093 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
Shanghai Yingrui Biopharma Co.,Ltd21-33585366 · [email protected]
T&W GROUP
Related reactions
34 records
Compound notes
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