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CAS 172422-76-3 H-LYS(BOC)-PNA molecular structure lightbox
CAS RN: 172422-76-3

H-LYS(BOC)-PNA

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Batchno.20260225 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS172422-76-3
  • Purity/Analytical Methods: >99.0%
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172422-76-3 / tert-butyl N-[(5S)-5-amino-6-(4-nitroanilino)-6-oxohexyl]carbamate

Standard CAS: 172422-76-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
172422-76-3
Multi CAS
No
Molecular Formula
C17H26N4O5
Molecular Weight
366.400000
Exact Mass
366.190320
SMILES
CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])N
InChI
InChI=1S/C17H26N4O5/c1-17(2,3)26-16(23)19-11-5-4-6-14(18)15(22)20-12-7-9-13(10-8-12)21(24)25/h7-10,14H,4-6,11,18H2,1-3H3,(H,19,23)(H,20,22)/t14-/m0/s1
InChIKey
YJTUIVMGRIFXTD-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
3
Molar refractivity
97.79
TPSA
136.59

LogP / Solubility

WLOGP
2.56
MLOGP
2.27
XLogP3
1.8
Consensus LogP
2.21
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
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)
-3.14

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, and P501

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