2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
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Basic information
- CAS
1178567-92-4- Standard SMILES
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)O- InChIKey
ZYJPUMXJBDHSIF-UHFFFAOYSA-N- Molecular formula
- C14H19NO4
- Average molar mass
- 265.3 g/mol
- Monoisotopic mass
- 265.13140809
Names & identifiers
- Preferred name
- 2-{[(Tert-butoxy)carbonyl]amino}-3-phenylpropanoic acid
- IUPAC
- 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
- English name
- Boc-DL-phenylalanine
- Molecular formula
- C39H55N5O6
- Molecular weight
- 689.9
Names & synonyms
4530-18-12-{[(TERT-BUTOXY)CARBONYL]AMINO}-3-PHENYLPROPANOIC ACID2-(((tert-butoxy)carbonyl)amino)-3-phenylpropanoic acidRefChem:447141834-373-3Boc-Dl-Phe-OhBOC-DL-PhenylalanineN-Boc-DL-Phenylalanine1178567-92-42-(tert-butoxycarbonylamino)-3-phenylpropanoic acidMFCD005589692-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
Show more names
2-((tert-Butoxycarbonyl)amino)-3-phenylpropanoic acidN-(tert-Butoxycarbonyl)-L-phenylalanine-beta-13cN-(TERT-BUTOXYCARBONYL)-L-PHENYLALANINE-CARBOXY-13C84771-22-2n-t-boc-phenylalanineCBMicro_013775CBKinase1_000280CBKinase1_012680
Database identifiers
- CAS
1178567-92-4、13734-34-4、4530-18-1- PubChem CID
- 269698
- DTXSID
DTXSID90296718- ChEMBL
CHEMBL1721171- EC Number
- 834-373-3
- Nikkaji
- J1.110.584J
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 75.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 316
Experimental & physicochemical properties
Solubility35.3 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Comptox DTXSID
- 90296718 · DTXSID90296718
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
Warning
H302 (100%): 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
73 records
Compound notes
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