Basic information
- CAS
131980-30-8- Standard SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1cccc(C#N)c1)C(=O)O- InChIKey
FDQDHMZKOPOWFE-LBPRGKRZSA-N- Molecular formula
- C15H18N2O4
- Average molar mass
- 290.31 g/mol
- Monoisotopic mass
- 290.12665706
Names & identifiers
- Preferred name
- (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-cyanophenyl)propanoic acid
- IUPAC
- (2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
- English name
- BOC-L-3-CYANOPHENYLALANINE
- Molecular formula
- C15H18N2O4
- Molecular weight
- 290.31
Names & synonyms
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-cyanophenyl)propanoic acid3-Cyano-N-((1,1-dimethylethoxy)carbonyl)-L-phenylalanine3-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine(2S)-2-(((tert-butoxy)carbonyl)amino)-3-(3-cyanophenyl)propanoic acidRefChem:397978881-317-9131980-30-8Boc-Phe(3-CN)-OHBoc-3-cyano-L-phenylalanineBoc-L-3-Cyanophenylalanine(S)-2-((tert-Butoxycarbonyl)amino)-3-(3-cyanophenyl)propanoic acidMFCD00797560
Show more names
BOC-PHE(M-CN)-OHBoc-L-3-CN-Phe-OHBoc-L-Phe(3-CN)-OHRARECHEM BK PT 0152BOC-L-3-CYANO-PHE-OHBOC-M-CYANO-L-PHE-OHBoc-Phe(3-CN)-OH, ≥98.0%
L-Phenylalanine, 3-cyano-N-[(1,1-dimethylethoxy)carbonyl]-(2S)-3-(3-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acidBoc-D-3-CyanophenylalanineBoc-L-3-Cyanophe(2S)-2-[(tert-butoxy)carbonylamino]-3-(3-cyanophenyl)propanoic acid(2S)-2-(tert-butoxycarbonylamino)-3-(3-cyanophenyl)propanoic acidSCHEMBL3748882Boc-3-cyano-(L)-phenylalanine
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 99.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 433
Physicochemical properties
- Melting point
- 124.1 °C · 124.1 °C
- Boiling point
- 432.4 °C · 432.4°C (rough estimate)
- Density
- 1.1611 · 1.1611 (rough estimate)
- refractive index
- 1.628 · 1.6280 (estimate)
- storage temp.
- 2 · Sealed in dry,2-8°C
- form
- Solid
- pka
- 3.75 · 3.75±0.10(Predicted)
- Appearance
- White to off-white Solid
- optical activity
- 26.2786 ° · 26.2786° (C=0.7997 g/100ml, ETOH)
- Major Application
- peptide synthesis
- InChI
- 1S/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-5-4-6-11(7-10)9-16/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
- InChIKey
- FDQDHMZKOPOWFE-LBPRGKRZSA-N
- SMILES
- CC(C)(C)OC(=O)N[C@@H](Cc1cccc(c1)C#N)C(O)=O
- CAS DataBase Reference
- 131980 · 131980-30-8(CAS DataBase Reference)
Safety & regulation
GHS classification
GHS Classification
Warning
H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29223900
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36/37
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H312-H332
- Precautionary statements
- P261-P280h-P301+P312a-P304+P340-P321-P501a
Chemistry & industry
Applications
Usespeptide synthesis
Suppliers100 total
上海康恩博医药科技有限公司17510465506 · [email protected]
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051580855088 18762539991 · [email protected]
成都伊诺达博医药科技有限公司028-85929779 18881048017
江苏生康迈翔科技有限公司18217475093 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
Related reactions
3 records
Compound notes
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