Standard Compound Records

Database Entry: cq_02100

2D-Structure

3D-Structure

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Basic Information

Name:N-Acetyl-L-phenylalanine
Synonyms:N-Acetyl-L-phenylalanine;2018-61-3;Acetyl-L-phenylalanine;Acetylphenylalanine;Alanine, N-acetyl-3-phenyl-, L-;Alanine, N-acetyl-3-phenyl-, L- (8CI);EINECS 217-959-8;L-N-Acetylphenylalanine;L-Phenylalanine, N-acetyl-;N-Acetyl-3-phenyl-L-alanine;N-Acetylphenylalanine;NSC 45699;(2S)-2-acetamido-3-phenyl-propanoic acid;HMDB00512;;N-Acetyl-l-phenalanine;2-acetylamino-3-phenyl-propanoic acid
Molecular Weight:207.22582
Formula:C11H13NO3
CAS:2018-61-3
Isomeric SMILES:CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
Canonical SMILES:CC(=O)NC(CC1=CC=CC=C1)C(=O)O
InChI:InChI=1/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:6.45 mg/mL [MEYLAN,WM et al. (1996)]; 0.949 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.93 [GREEN,PG ET AL. (1991)]
Predicted LogP(octanol-water):1.11 [Predicted by ALOGPS]; -1.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C03519
PubChem SID:217065
PubChem CID:74839
ChemIDplus:002018613
CHEBI:16259
HMDB:|HMDB00512|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00512||

HMDB_PREDICTED_HNMR: HMDB00512 ||

HMDB_PREDICTED_CNMR: HMDB00512 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1261924,8,9,101123.3N_AN_AN_A
2C3191420,21,322126.0N_AN_AN_A
3C3201519,22,433128.5N_AN_AN_A
4C3211519,23,543128.5N_AN_AN_A
5C3221620,25,655127.5N_AN_AN_A
6C3231621,25,765127.5N_AN_AN_A
7C2272025,28,11,127736.6N_AN_AN_A
8C4251822,23,2799139.5N_AN_AN_A
9C3282127,18,17,13101055.2N_AN_AN_A
10C4241726,17,1588170.5N_AN_AN_A
11C4181328,16,141111175.0N_AN_AN_A
12N171228,24,21212N_AN_AN_AN_A
13O161118,11414N_AN_AN_AN_A
14O1510241313N_AN_AN_AN_A
15O149181514N_AN_AN_AN_A
16H8626N_AN_A2.02N_AN_AN_A
17H9626N_AN_A2.02N_AN_AN_A
18H10626N_AN_A2.02N_AN_AN_A
19H11727N_AN_A2.865N_AN_AN_A
20H12727N_AN_A3.115N_AN_AN_A
21H13828N_AN_A4.85N_AN_AN_A
22H3319N_AN_A7.26N_AN_AN_A
23H4420N_AN_A7.24N_AN_AN_A
24H5421N_AN_A7.24N_AN_AN_A
25H6522N_AN_A7.15N_AN_AN_A
26H7523N_AN_A7.15N_AN_AN_A
27H2217N_AN_A8.32N_AN_AN_A
28H1116N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:207.089543289
C13N14 Mass data:218.126446505
C12N15 Mass data:208.086578182
C13N15 Mass data:219.123481398

Miscellanea

Order_Status:DONE
Organism:map; hsa; ko
Location:Fridge C UW Box 3 H2
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:|cq_03153|
Comments: