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CAS 14609-04-2 BOC-LYS(NICOTINOYL)-OH molecular structure lightbox
CAS RN: 14609-04-2

BOC-LYS(NICOTINOYL)-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250309 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS14609-04-2
  • Purity/Analytical Methods: >99.0%
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14609-04-2 / (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pyridine-3-carbonylamino)hexanoic acid

Standard CAS: 14609-04-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14609-04-2
Multi CAS
No
Molecular Formula
C17H25N3O5
Molecular Weight
351.400000
Exact Mass
351.179421
SMILES
CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)C1=CN=CC=C1)C(=O)O
InChI
InChI=1S/C17H25N3O5/c1-17(2,3)25-16(24)20-13(15(22)23)8-4-5-10-19-14(21)12-7-6-9-18-11-12/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,19,21)(H,20,24)(H,22,23)/t13-/m0/s1
InChIKey
PRHRBXNIOXCRQY-ZDUSSCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
3
Molar refractivity
91.21
TPSA
117.62

LogP / Solubility

WLOGP
1.96
MLOGP
1.74
XLogP3
1.5
Consensus LogP
1.73
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.53
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
No
Log Kp (skin permeation)
-3.47

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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