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CAS 115491-98-0 ALLOC-ALA-OH DICYCLOHEXYLAMINE SALT molecular structure lightbox
CAS RN: 115491-98-0

ALLOC-ALA-OH DICYCLOHEXYLAMINE SALT

  • Product code: SSC-015252
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 115491-98-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

115491-98-0 / N-cyclohexylcyclohexanamine;(2S)-2-(prop-2-enoxycarbonylamino)propanoic acid

N-Cyclohexylcyclohexanamine;(2S)-2-(prop-2-enoxycarbonylamino)propanoic acid | MFCD02259515 | DTXSID90583397

Standard CAS: 115491-98-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115491-98-0
Multi CAS
Yes
Molecular Formula
C19H34N2O4
Molecular Weight
354.500000
Exact Mass
354.251858
SMILES
C[C@@H](C(=O)O)NC(=O)OCC=C.C1CCC(CC1)NC2CCCCC2
InChI
InChI=1S/C12H23N.C7H11NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-4-12-7(11)8-5(2)6(9)10/h11-13H,1-10H2;3,5H,1,4H2,2H3,(H,8,11)(H,9,10)/t;5-/m.0/s1
InChIKey
WMDONTOVXUGLIK-ZSCHJXSPSA-N
Synonyms
N-Cyclohexylcyclohexanamine;(2S)-2-(prop-2-enoxycarbonylamino)propanoic acid MFCD02259515 DTXSID90583397 Alloc-ala-oh(dicyclohexylammonium)salt SY489575

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.79
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
98.66
TPSA
87.66

LogP / Solubility

WLOGP
3.61
MLOGP
3.2
XLogP3
3.61
Consensus LogP
3.47
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.32

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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