CAS RN: 113866-20-9
BOC-GLN-ALA-ARG-7-AMINO-4-METHYLCOUMARIN
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250223 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS113866-20-9
- Purity/Analytical Methods: >99.0%
113866-20-9 / tert-butyl N-[5-amino-1-[[1-[[5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
Boc-Gln-Ala-Arg-7-Amino-4-Methylcoumarin | Boc-Gln-Ala-Arg-7-amido-4-methylcoumarin hydrochloride | Boc-Gln-Ala-Arg-Mca
Basic Information
CAS
113866-20-9
Multi CAS
Yes
Molecular Formula
C29H42N8O8
Molecular Weight
630.700000
Exact Mass
630.312560
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)OC(C)(C)C
InChI
InChI=1S/C29H42N8O8/c1-15-13-23(39)44-21-14-17(8-9-18(15)21)35-26(42)19(7-6-12-33-27(31)32)36-24(40)16(2)34-25(41)20(10-11-22(30)38)37-28(43)45-29(3,4)5/h8-9,13-14,16,19-20H,6-7,10-12H2,1-5H3,(H2,30,38)(H,34,41)(H,35,42)(H,36,40)(H,37,43)(H4,31,32,33)
InChIKey
LQSLBVXESNRILG-UHFFFAOYSA-N
Synonyms
Boc-Gln-Ala-Arg-7-Amino-4-Methylcoumarin
Boc-Gln-Ala-Arg-7-amido-4-methylcoumarin hydrochloride
Boc-Gln-Ala-Arg-Mca
Boc-Gln-Ala-Arg-7-amido-4-methylcoumarin
Boc-QAR-AMC
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
10
Fraction Csp3
0.48
Rotatable bonds
14
H-bond acceptors
9
H-bond donors
7
Molar refractivity
166.88
TPSA
263.33
LogP / Solubility
WLOGP
0.24
MLOGP
0.26
XLogP3
-0.7
Consensus LogP
-0.07
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.4
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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