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CAS 57105-42-7 N-(3-Indolylacetyl)-L-valine molecular structure lightbox
CAS RN: 57105-42-7

N-(3-Indolylacetyl)-L-valine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250210 25mg / 50mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS57105-42-7
  • Purity/Analytical Methods: >99.0%
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57105-42-7 / (2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid

Standard CAS: 57105-42-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57105-42-7
Multi CAS
Yes
Molecular Formula
C15H18N2O3
Molecular Weight
274.310000
Exact Mass
274.131742
InChI
InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKey
AZEGJHGXTSUPPG-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
3
Molar refractivity
76.41
TPSA
82.19

LogP / Solubility

WLOGP
1.94
MLOGP
1.71
XLogP3
2.1
Consensus LogP
1.92
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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