(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(pyridin-4-yl)propanoic acid
Basic information
- CAS
169555-95-7- Standard SMILES
O=C(N[C@@H](Cc1ccncc1)C(=O)O)OCC1c2ccccc2-c2ccccc21- InChIKey
SCSSXJVRZMQUKA-NRFANRHFSA-N- Molecular formula
- C23H20N2O4
- Average molar mass
- 388.4 g/mol
- Monoisotopic mass
- 388.14230712
Names & identifiers
- Preferred name
- (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(pyridin-4-yl)propanoic acid
- IUPAC
- (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
- English name
- Fmoc-3-(4-pyridyl)-L-alanine
- Molecular formula
- C23H20N2O4
- Molecular weight
- 388.42
Names & synonyms
(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(pyridin-4-yl)propanoic acid(2S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-(pyridin-4-yl)propanoic acidRefChem:397909824-668-5169555-95-7FMOC-4-PAL-OHFmoc-3-(4-pyridyl)-L-alanineFmoc-L-4-PyridylalanineFmoc-Ala(4-pyridyl)-OHN-FMOC-3-(4-PYRIDYL)-L-ALANINEMFCD00672566(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
Show more names
Fmoc-3-(4-pyridyl)-Ala-OHFMOC-L-4-PALFMOC-L-4PAL-OHCAS:169555-95-7RARECHEM BK PT 0241Fmoc-L-3-(4-Pyridyl)FMOC-4'-PYRIDYL-L-ALA
(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(pyridin-4-yl)propanoic acid(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-pyridyl)propanoic acidFmoc-D-3-(4-pyridyl)-alanineFMOC-L-ALA(4'-PYRIDYL)-OHFMOC-3-(4'-PYRIDYL)-L-ALANINEFmoc-L-(4-pyridyl)alanineSCHEMBL119545FMOC-ALA(4-PYRI)-OH
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 88.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 555
Physicochemical properties
- Melting point
- 219 °C · 219 °C(dec.)
- Boiling point
- 646.9 · 646.9±55.0 °C(Predicted)
- Density
- 1.309 · 1.309±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Sealed in dry,2-8°C
- solubility
- 0.1 g · Soluble in 0.1g in 4mL DMF(clearly soluble).
- form
- powder to crystal
- pka
- 3.32 · 3.32±0.10(Predicted)
- color
- White to Light yellow
- optical activity
- -46 ° · -46.0° (C=1.00 g/100ml, DMF)
- BRN
- 7316905 · 7316905
- InChI
- InChI=1/C23H20N2O4/c26-22(27)21(13-15-9-11-24-12-10-15)25-23(28)29-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20-21H,13-14H2,(H,25,28)(H,26,27)/t21-/s3
- InChIKey
- SCSSXJVRZMQUKA-DLINEHSKNA-N
- SMILES
- C(O)(=O)[C@H](CC1=CC=NC=C1)NC(OCC1C2C(=CC=CC=2)C2C1=CC=CC=2)=O |&1:3,r|
- CAS DataBase Reference
- 169555 · 169555-95-7(CAS DataBase Reference)
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
H315 (100%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- hs_code
- 29333990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25
- hazard_class
- IRRITANT
- Hazard statements
- H319-H335-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
UsesFmoc--(4-pyridyl)-Ala-OH is potentially useful for solid phase peptide synthesis techniques.
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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