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CAS 300-48-1 (S)-2-Amino-3-(4-hydroxy-3-methoxyphenyl)propanoicacid(L-DOPAImpurity) molecular structure lightbox
CAS RN: 300-48-1

(S)-2-Amino-3-(4-hydroxy-3-methoxyphenyl)propanoicacid(L-DOPAImpurity)

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Batchno.20260128 50mg Out of stock 8-10 business days Inquiry
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300-48-1 / (2S)-2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

3-METHOXY-L-TYROSINE | 3-O-METHYLDOPA | L-3-O-Methyl-DOPA

Standard CAS: 300-48-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
300-48-1
Multi CAS
Yes
Molecular Formula
C10H13NO4
Molecular Weight
211.210000
Exact Mass
211.084458
SMILES
COC1=C(C=CC(=C1)CC(C(=O)O)N)O
InChI
InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1
InChIKey
PFDUUKDQEHURQC-ZETCQYMHSA-N
Synonyms
3-METHOXY-L-TYROSINE 3-O-METHYLDOPA L-3-O-Methyl-DOPA V3O7J20DWN CHEBI:82913

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
53.97
TPSA
92.78

LogP / Solubility

WLOGP
0.36
MLOGP
0.31
XLogP3
-2.4
Consensus LogP
-0.58
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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