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CAS 102185-45-5 Boc-D-N-Me-Phe DCHA molecular structure lightbox
CAS RN: 102185-45-5

Boc-D-N-Me-Phe DCHA

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250130 100g Out of stock 5-7 business days Inquiry
  • Product code: LINB896688
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102185-45-5 / N-cyclohexylcyclohexanamine;(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid

Boc-D-N-Me-Phe DCHA | BOC-D-MEPHE-OH DCHA | MFCD00058079

Standard CAS: 102185-45-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102185-45-5
Multi CAS
Yes
Molecular Formula
C27H44N2O4
Molecular Weight
460.600000
Exact Mass
460.330108
SMILES
CC(C)(C)OC(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)O.C1CCC(CC1)NC2CCCCC2
InChI
InChI=1S/C15H21NO4.C12H23N/c1-15(2,3)20-14(19)16(4)12(13(17)18)10-11-8-6-5-7-9-11;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h5-9,12H,10H2,1-4H3,(H,17,18);11-13H,1-10H2/t12-;/m1./s1
InChIKey
MFORGORUOHHLHW-UTONKHPSSA-N
Synonyms
Boc-D-N-Me-Phe DCHA BOC-D-MEPHE-OH DCHA MFCD00058079 N-cyclohexylcyclohexanamine;(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid Boc-D-N-Me-PheDCHA

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
132.45
TPSA
78.87

LogP / Solubility

WLOGP
5.79
MLOGP
5.13
XLogP3
5.79
Consensus LogP
5.57
Log S (ESOL)
-6.08
Class (ESOL)
Insoluble
Log S (Ali)
-7.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.18
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.42

Drug-likeness / Medicinal Chemistry

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

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