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CAS 107447-04-1 (S)-Methyl 2-aMino-3-(6-Methoxy-1H-indol-3-yl)propanoate molecular structure lightbox
CAS RN: 107447-04-1

(S)-Methyl 2-aMino-3-(6-Methoxy-1H-indol-3-yl)propanoate

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  • Product code: starshine_CAS107447-04-1
  • Purity/Analytical Methods: >99.0%
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107447-04-1 / methyl (2S)-2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate

(S)-METHYL 2-AMINO-3-(6-METHOXY-1H-INDOL-3-YL)PROPANOATE | 6-methoxytryptophan methyl ester | Methyl (2S)-2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate

Standard CAS: 107447-04-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
107447-04-1
Multi CAS
Yes
Molecular Formula
C13H16N2O3
Molecular Weight
248.280000
Exact Mass
248.116092
SMILES
COC1=CC2=C(C=C1)C(=CN2)C[C@@H](C(=O)OC)N
InChI
InChI=1S/C13H16N2O3/c1-17-9-3-4-10-8(7-15-12(10)6-9)5-11(14)13(16)18-2/h3-4,6-7,11,15H,5,14H2,1-2H3/t11-/m0/s1
InChIKey
KOLLGWLALPFQSZ-NSHDSACASA-N
Synonyms
(S)-METHYL 2-AMINO-3-(6-METHOXY-1H-INDOL-3-YL)PROPANOATE 6-methoxytryptophan methyl ester Methyl (2S)-2-amino-3-(6-methoxy-1H-indol-3-yl)propanoate MFCD13193036 SCHEMBL17938401

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
68.55
TPSA
77.34

LogP / Solubility

WLOGP
1.22
MLOGP
1.08
XLogP3
1.7
Consensus LogP
1.33
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37

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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