Acetylphenylalanine methyl ester

HCID 704002
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Basic information

CAS
3618-96-0
Standard SMILES
COC(=O)[C@H](Cc1ccccc1)NC(C)=O
InChIKey
IKGHIFGXPVLPFD-NSHDSACASA-N
Molecular formula
C12H15NO3
Average molar mass
221.25 g/mol
Monoisotopic mass
221.10519334

Names & identifiers

Preferred name
Acetylphenylalanine methyl ester
IUPAC
methyl (2S)-2-acetamido-3-phenylpropanoate
English name
Ac-Phe-OMe
Molecular formula
C12H15NO3
Molecular weight
221.25

Names & synonyms

Ac-Phe-omeMethyl N-acetyl-L-phenylalaninate3618-96-0methyl (2S)-2-acetamido-3-phenylpropanoateAcetylphenylalanine methyl esterL-Phenylalanine, N-acetyl-, methyl esterAcetyl-phenylalanine methyl ester5OI4S8B842NSC-43116RefChem:915000N-Acetyl-L-phenylalanine methyl esterMFCD00066060
Show more names
Ac-L-Phe-OMeN-AC-Phe-OmeN-Ac-L-Phe-OMeAC-PHENYLALANINE-OMEAC-PHE-OME, 10 mM in DMSOacetyl-l-phenylalaninemethylster
(S)-Methyl 2-acetamido-3-phenylpropanoateN-acetyl phenylalanine methyl ester(S)-N-Acetyl-3-phenylalanine methyl esterN-Acetylphenylalanine methyl esterAlanine, N-acetyl-3-phenyl-, methyl ester, L-methyl n-acetylphenylalaninateN-Acetyl-l-phenylalanine, methyl esterL-N-Acetylphenylalanine methyl ester

Database identifiers

CAS
3618-96-0
PubChem CID
704002
ChEMBL
CHEMBL3278790
UNII
5OI4S8B842
Nikkaji
J46.200D

Properties

Computed structural properties

XLogP
0.9
Topological polar surface area
55.4 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
5
Heavy atoms
16

Physicochemical properties

Melting point
88 · 88.0-90.0 °C
Boiling point
391 · 391.0±30.0 °C(Predicted)
Density
1.117 · 1.117
storage temp.
Sealed in dry,Room Temperature
pka
14.74 · 14.74±0.46(Predicted)
form
Solid

Safety & regulation

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H315-H319-H335
Precautionary statements
P261-P305+P351+P338

Chemistry & industry

Applications

UsesSubstrate for chymotrypsin.

Suppliers54 total

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

Related reactions

15 records
New reaction record

Compound notes

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