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CAS 229305-39-9 H-D-GLU(TRP-OH)-OH molecular structure lightbox
CAS RN: 229305-39-9

H-D-GLU(TRP-OH)-OH

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250325 10mg In stock Shanghai Inquiry
  • Product code: starshine_CAS229305-39-9
  • Purity/Analytical Methods: >99.0%
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229305-39-9 / (2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid

Standard CAS: 229305-39-9 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
229305-39-9
Multi CAS
No
Molecular Formula
C16H19N3O5
Molecular Weight
333.340000
Exact Mass
333.132471
SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1
InChIKey
CATMPQFFVNKDEY-YPMHNXCESA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
5
Molar refractivity
86.41
TPSA
145.51

LogP / Solubility

WLOGP
0.47
MLOGP
0.43
XLogP3
-2.7
Consensus LogP
-0.6
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
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)
-4.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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