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CAS 136271-81-3 BOC-L-BETA-HOMOARGININE(TOS) molecular structure lightbox
CAS RN: 136271-81-3

BOC-L-BETA-HOMOARGININE(TOS)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260210 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS136271-81-3
  • Purity/Analytical Methods: >99.0%
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136271-81-3 / (3S)-6-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

Standard CAS: 136271-81-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136271-81-3
Multi CAS
No
Molecular Formula
C19H30N4O6S
Molecular Weight
442.500000
Exact Mass
442.188606
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCC[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)N
InChI
InChI=1S/C19H30N4O6S/c1-13-7-9-15(10-8-13)30(27,28)23-17(20)21-11-5-6-14(12-16(24)25)22-18(26)29-19(2,3)4/h7-10,14H,5-6,11-12H2,1-4H3,(H,22,26)(H,24,25)(H3,20,21,23)/t14-/m0/s1
InChIKey
RYHLUZMBVLFVPG-AWEZNQCLSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
4
Molar refractivity
112.63
TPSA
160.18

LogP / Solubility

WLOGP
1.74
MLOGP
1.56
XLogP3
1.6
Consensus LogP
1.63
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.19

Drug-likeness / Medicinal Chemistry

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

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