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CAS 502640-94-0 FMOC-ASP(OTBU)-(HMB)GLY-OH molecular structure lightbox
CAS RN: 502640-94-0

FMOC-ASP(OTBU)-(HMB)GLY-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250711 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS502640-94-0
  • Purity/Analytical Methods: >99.0%
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502640-94-0 / 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-[(2-hydroxy-4-methoxyphenyl)methyl]amino]acetic acid

Standard CAS: 502640-94-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
502640-94-0
Multi CAS
Yes
Molecular Formula
C33H36N2O9
Molecular Weight
604.600000
Exact Mass
604.242081
InChI
InChI=1S/C33H36N2O9/c1-33(2,3)44-30(39)16-27(31(40)35(18-29(37)38)17-20-13-14-21(42-4)15-28(20)36)34-32(41)43-19-26-24-11-7-5-9-22(24)23-10-6-8-12-25(23)26/h5-15,26-27,36H,16-19H2,1-4H3,(H,34,41)(H,37,38)/t27-/m0/s1
InChIKey
XDJHXXOYIQLAEM-MHZLTWQESA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
3
Molar refractivity
160.17
TPSA
151.7

LogP / Solubility

WLOGP
4.45
MLOGP
3.97
XLogP3
4.1
Consensus LogP
4.17
Log S (ESOL)
-5.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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