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CAS 101854-42-6 BOC-D-DAB(Z)-OH DCHA molecular structure lightbox
CAS RN: 101854-42-6

BOC-D-DAB(Z)-OH DCHA

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Batchno.20251012 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS101854-42-6
  • Purity/Analytical Methods: >99.0%
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101854-42-6 / N-cyclohexylcyclohexanamine;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid

Boc-D-Dab(Z)-OH.DCHA | BOC-D-DAB(Z)-OH DCHA | MFCD00798628

Standard CAS: 101854-42-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
101854-42-6
Multi CAS
Yes
Molecular Formula
C29H47N3O6
Molecular Weight
533.700000
Exact Mass
533.346486
SMILES
CC(C)(C)OC(=O)N[C@H](CCNC(=O)OCC1=CC=CC=C1)C(=O)O.C1CCC(CC1)NC2CCCCC2
InChI
InChI=1S/C17H24N2O6.C12H23N/c1-17(2,3)25-16(23)19-13(14(20)21)9-10-18-15(22)24-11-12-7-5-4-6-8-12;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21);11-13H,1-10H2/t13-;/m1./s1
InChIKey
CBSVEVKFQHTZSP-BTQNPOSSSA-N
Synonyms
Boc-D-Dab(Z)-OH.DCHA BOC-D-DAB(Z)-OH DCHA MFCD00798628 Dicyclohexylamine (R)-4-(((benzyloxy)carbonyl)amino)-2-((tert-butoxycarbonyl)amino)butanoate Butanoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-4-[[(phenylmethoxy)carbonyl]amino]-, (R)-, compd. with N-cyclohexylcyclohexanamine (1:1) (9CI)

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
4
Molar refractivity
146.92
TPSA
125.99

LogP / Solubility

WLOGP
5.52
MLOGP
4.9
XLogP3
5.52
Consensus LogP
5.31
Log S (ESOL)
-6.15
Class (ESOL)
Insoluble
Log S (Ali)
-7.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.79
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)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
4.5

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