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Acetyl-L-phenylalanine ethyl ester

CAT: 0286-A09700-01Size: 5 gDry Ice: NoHazardous: No
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CAS Number
2361-96-8
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00026885
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Not D.O.T.-Regulated
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

Acetyl-L-phenylalanine ethyl ester

RN given refers to (L)-isomer

CAS Number2361-96-8
PubChem CID94229
IUPAC Nameethyl (2S)-2-acetamido-3-phenylpropanoate
Molecular FormulaC13H17NO3
Molecular Weight235.28
XLogP1.3
Topological Polar Surface Area55.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count17
Formal Charge0
Complexity259
SMILES
CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C
InChI
InChI=1S/C13H17NO3/c1-3-17-13(16)12(14-10(2)15)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,14,15)/t12-/m0/s1
InChIKey
YIVZYFDBEPMPNL-LBPRGKRZSA-N
Chemical Structure
2D Structure
2D structure of Acetyl-L-phenylalanine ethyl ester
CAS: 2361-96-8
CID: 94229
Formula: C13H17NO3
MW: 235.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight235.28
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass235.12084340
Monoisotopic Mass235.12084340
Topological Polar Surface Area55.4 Ų
Heavy Atom Count17
Formal Charge0
Complexity259
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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