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CAS 90102-79-7 DL-2-ACETAMIDO-6-(BOC-AMINO)-4-HEXYNOIC ACID DCHA molecular structure lightbox
CAS RN: 90102-79-7

DL-2-ACETAMIDO-6-(BOC-AMINO)-4-HEXYNOIC ACID DCHA

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250515 25g / 100g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS90102-79-7
  • Purity/Analytical Methods: >99.0%
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90102-79-7 / 2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid;N-cyclohexylcyclohexanamine

Standard CAS: 90102-79-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
90102-79-7
Multi CAS
No
Molecular Formula
C25H43N3O5
Molecular Weight
465.600000
Exact Mass
465.320271
InChI
InChI=1S/C13H20N2O5.C12H23N/c1-9(16)15-10(11(17)18)7-5-6-8-14-12(19)20-13(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h10H,7-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18);11-13H,1-10H2
InChIKey
LPTMHHUXZJYCMC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.8
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
4
Molar refractivity
128.75
TPSA
116.76

LogP / Solubility

WLOGP
3.74
MLOGP
3.32
XLogP3
3.74
Consensus LogP
3.6
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.51
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)
-2.91

Drug-likeness / Medicinal Chemistry

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

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