Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27745
- Core Entity Id
- 34021
- Source Entity Count
- 1
- Preferred Name
- N-methylphenylalanine
- Name En
- Pubchem Id
- 42223789
- Smiles Canonical
- CC(C(=O)O)N(C)C1=CC=CC=C1
- Molecular Formula
- C10H13NO2
- Molecular Weight
- 179.2190
- Inchikey
- SCIFESDRCALIIM-VIFPVBQESA-N
- Inchi
- InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1
- Isomeric Smiles
- CN[C@@H](CC1=CC=CC=C1)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.9017
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-methyl phenylalanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-methylphenylalanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-methylphenylalanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
n-methylphenylalanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-(methylamino)-3-phenylpropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-(methylamino)-3-phenylpropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-(Methylamino)-3-phenylpropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-(Methylamino)-3-phenylpropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2566-30-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2566-30-5
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Phenylalanine, N-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Phenylalanine, N-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Me-L-Phe
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Me-L-Phe
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Me-Phe
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Me-Phe
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Me-Phe-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Me-Phe-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methyl-L-phenylalanine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methyl-L-phenylalanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
X4UR82KST1
Role
alias
Source
itcmdb_public
Preferred
No
Name
X4UR82KST1
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
N-methyl phenylalanine(2S)-2-(methylamino)-3-phenylpropanoic acid(S)-2-(Methylamino)-3-phenylpropanoic acid2566-30-5L-Phenylalanine, N-methyl-N-Me-L-PheN-Me-PheN-Me-Phe-OHN-Methyl-L-phenylalanineX4UR82KST1
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037113
Tcmid
14662
Pub Chem
422237896951135
Tcmbank
TCMBANKIN024684
Etcm Ingredient
N-methyl phenylalanine
Itcmdb Generated
ITX-INGREDIENT-B14C07FB9C9E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1
Mol Wt
179.219
Smiles
CC(C(=O)O)N(C)C1=CC=CC=C1
Mol Log P
0.9017
In Ch Ikey
SCIFESDRCALIIM-VIFPVBQESA-N
Num Hdonors
2
Drug Likeness
0.722
Num Hacceptors
2
Isomeric Smiles
CN[C@@H](CC1=CC=CC=C1)C(=O)O
Canonical Smiles
CNC(CC1=CC=CC=C1)C(=O)O
Herb Alias Names
N-Methyl-L-phenylalanine2566-30-5(S)-2-(Methylamino)-3-phenylpropanoic acidN-Me-Phe(2S)-2-(methylamino)-3-phenylpropanoic acidN-Me-Phe-OHL-Phenylalanine, N-methyl-N-Me-L-PheX4UR82KST1
Molecular Weight
179.090
Molecular Weight
179.22 g/mol
Molecular Formula
C10H13NO2
Molecular Formula
C10H13NO2
Molecular Formula
C10H13NO2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.209
Quantitative Estimate Of Drug Likeness（Qed）
0.722