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CAS 214750-69-3 BOC-P-CARBOXY-PHE(OTBU)-OH DCHA molecular structure lightbox
CAS RN: 214750-69-3

BOC-P-CARBOXY-PHE(OTBU)-OH DCHA

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260103 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS214750-69-3
  • Purity/Analytical Methods: >99.0%
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214750-69-3 / N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid

Standard CAS: 214750-69-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214750-69-3
Multi CAS
No
Molecular Formula
C31H50N2O6
Molecular Weight
546.700000
Exact Mass
546.366887
SMILES
CC(C)(C)OC(=O)C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C.C1CCC(CC1)NC2CCCCC2
InChI
InChI=1S/C19H27NO6.C12H23N/c1-18(2,3)25-16(23)13-9-7-12(8-10-13)11-14(15(21)22)20-17(24)26-19(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h7-10,14H,11H2,1-6H3,(H,20,24)(H,21,22);11-13H,1-10H2/t14-;/m0./s1
InChIKey
LSQSODNJBBMPEG-UQKRIMTDSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
152.99
TPSA
113.96

LogP / Solubility

WLOGP
6.4
MLOGP
5.68
XLogP3
6.4
Consensus LogP
6.16
Log S (ESOL)
-6.92
Class (ESOL)
Insoluble
Log S (Ali)
-8.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.51

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4.5

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