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CAS 102185-42-2 BOC-PHE(4-NO2)-OH DCHA molecular structure lightbox
CAS RN: 102185-42-2

BOC-PHE(4-NO2)-OH DCHA

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260101 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS102185-42-2
  • Purity/Analytical Methods: >99.0%
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102185-42-2 / N-cyclohexylcyclohexanamine;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid

Boc-4-nitro-L-phenylalanine dicyclohexylammonium salt | AKOS025293973

Standard CAS: 102185-42-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102185-42-2
Multi CAS
Yes
Molecular Formula
C26H41N3O6
Molecular Weight
491.600000
Exact Mass
491.299536
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)O.C1CCC(CC1)NC2CCCCC2
InChI
InChI=1S/C14H18N2O6.C12H23N/c1-14(2,3)22-13(19)15-11(12(17)18)8-9-4-6-10(7-5-9)16(20)21;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18);11-13H,1-10H2/t11-;/m0./s1
InChIKey
LVBPPXVRTJXZEU-MERQFXBCSA-N
Synonyms
Boc-4-nitro-L-phenylalanine dicyclohexylammonium salt AKOS025293973

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
134.48
TPSA
130.8

LogP / Solubility

WLOGP
5.36
MLOGP
4.75
XLogP3
5.36
Consensus LogP
5.16
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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