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CAS 1225383-33-4 rac-((2R,3S)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-2-hydroxy-4-phenylbutanoyl)-D-leucine molecular structure lightbox
CAS RN: 1225383-33-4

rac-((2R,3S)-3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-2-hydroxy-4-phenylbutanoyl)-D-leucine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250929 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1225383-33-4
  • Purity/Analytical Methods: >99.0%
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1225383-33-4 / (2S)-2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid

Standard CAS: 1225383-33-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1225383-33-4
Multi CAS
No
Molecular Formula
C31H34N2O6
Molecular Weight
530.600000
Exact Mass
530.241687
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)O
InChI
InChI=1S/C31H34N2O6/c1-19(2)16-27(30(36)37)32-29(35)28(34)26(17-20-10-4-3-5-11-20)33-31(38)39-18-25-23-14-8-6-12-21(23)22-13-7-9-15-24(22)25/h3-15,19,25-28,34H,16-18H2,1-2H3,(H,32,35)(H,33,38)(H,36,37)/t26-,27+,28+/m1/s1
InChIKey
DYKHBFJZCIEBJE-PKTNWEFCSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
18
Fraction Csp3
0.32
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
4
Molar refractivity
147.17
TPSA
124.96

LogP / Solubility

WLOGP
4.11
MLOGP
3.66
XLogP3
5.1
Consensus LogP
4.29
Log S (ESOL)
-5.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.84
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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