Standard Compound Records

Database Entry: cq_17565

2D-Structure

3D-Structure

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Basic Information

Name:Homophenylalanine
Synonyms:Homophenylalanine;(+)-2-Amino-4-phenylbutyrate;(+)-2-Amino-4-phenylbutyric acid;(-)-2-Amino-4-phenylbutyrate;(-)-2-Amino-4-phenylbutyric acid;(R)-alpha-Amino-benzenebutanoate;(R)-alpha-Amino-benzenebutanoic acid;(S)-alpha-Amino-benzenebutanoate;(S)-alpha-Amino-benzenebutanoic acid;2-Amino-4-phenylbutanoate;2-Amino-4-phenylbutanoic acid;2-Amino-4-phenylbutyrate;2-Amino-4-phenylbutyric acid;4-Phenyl-2-aminobutyrate;Benzylalanine;D-Homophe;D-Homophenylalanine;D-Homophenylanaline;H-D-HoPhe-OH;H-D-Homophe-OH;H-D-Hphe-OH;L-Homophenylalanine;alpha-Aminobenzenebutanoate;alpha-Aminobenzenebutanoic acid;alpha-amino-benzenebutanoate;alpha-amino-benzenebutanoic acid;2-amino-4-phenyl-butanoic acid
Molecular Weight:179.21572
Formula:C10H13NO2
CAS:943-73-7
Isomeric SMILES:[H]OC(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
Canonical SMILES:
InChI:InChI=1/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:2.22 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.98 [Predicted by ALOGPS]; -1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:102530
ChemIDplus:
CHEBI:
HMDB:|HMDB02051|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O151017,11212N_AN_AN_AN_A
2O149171312N_AN_AN_AN_A
3N161126,2,31111N_AN_AN_AN_A
4C3261916,25,17,139955.4N_AN_AN_A
5C2251826,24,11,127734.7N_AN_AN_A
6C2241725,23,9,106630.3N_AN_AN_A
7C4171215,14,261010175.0N_AN_AN_A
8C4231624,21,2288138.0N_AN_AN_A
9C3211523,19,744128.0N_AN_AN_A
10C3221523,20,854128.0N_AN_AN_A
11C3191421,18,522129.0N_AN_AN_A
12C3201422,18,632129.0N_AN_AN_A
13C3181319,20,411126.0N_AN_AN_A
14H1115N_AN_A12.35N_AN_AN_A
15H2216N_AN_A8.81N_AN_AN_A
16H3216N_AN_A8.81N_AN_AN_A
17H13826N_AN_A3.49N_AN_AN_A
18H11725N_AN_A2.11N_AN_AN_A
19H12725N_AN_A2.11N_AN_AN_A
20H9624N_AN_A2.55N_AN_AN_A
21H10624N_AN_A2.55N_AN_AN_A
22H7521N_AN_A7.24N_AN_AN_A
23H8522N_AN_A7.24N_AN_AN_A
24H5419N_AN_A7.24N_AN_AN_A
25H6420N_AN_A7.24N_AN_AN_A
26H4318N_AN_A7.26N_AN_AN_A

Mass Spectra related

C12N14 Mass data:179.094628667
C13N14 Mass data:189.128177045
C12N15 Mass data:180.09166356
C13N15 Mass data:190.125211938

Miscellanea

Order_Status:DONE
Organism:hsa
Location:
Isomer:
Salt:
Data Source:hmdb
Similar Structure:|cq_13698||cq_13719|
Comments: