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CAS 145881-13-6 BOC-D-ARG(Z)2-OH molecular structure lightbox
CAS RN: 145881-13-6

BOC-D-ARG(Z)2-OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260411 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS145881-13-6
  • Purity/Analytical Methods: >99.0%
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145881-13-6 / (2R)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

Standard CAS: 145881-13-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
145881-13-6
Multi CAS
No
Molecular Formula
C27H34N4O8
Molecular Weight
542.600000
Exact Mass
542.237664
SMILES
CC(C)(C)OC(=O)N[C@H](CCCN=C(NC(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C27H34N4O8/c1-27(2,3)39-26(36)29-21(22(32)33)15-10-16-28-23(30-24(34)37-17-19-11-6-4-7-12-19)31-25(35)38-18-20-13-8-5-9-14-20/h4-9,11-14,21H,10,15-18H2,1-3H3,(H,29,36)(H,32,33)(H2,28,30,31,34,35)/t21-/m1/s1
InChIKey
ZWRJPLNCTNRXPE-OAQYLSRUSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
4
Molar refractivity
141.85
TPSA
164.65

LogP / Solubility

WLOGP
3.95
MLOGP
3.52
XLogP3
5
Consensus LogP
4.16
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.67
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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