CAS RN: 113866-14-1
BOC-GRR-AMC
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: starshine_CAS113866-14-1
- Purity/Analytical Methods: >99.0%
113866-14-1 / tert-butyl N-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
BOC-GRR-AMC | Boc-Gly-Arg-Arg-AMC | tert-butyl N-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
Basic Information
CAS
113866-14-1
Multi CAS
Yes
Molecular Formula
C29H44N10O7
Molecular Weight
644.700000
Exact Mass
644.339444
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)OC(C)(C)C
InChI
InChI=1S/C29H44N10O7/c1-16-13-23(41)45-21-14-17(9-10-18(16)21)37-24(42)20(8-6-12-35-27(32)33)39-25(43)19(7-5-11-34-26(30)31)38-22(40)15-36-28(44)46-29(2,3)4/h9-10,13-14,19-20H,5-8,11-12,15H2,1-4H3,(H,36,44)(H,37,42)(H,38,40)(H,39,43)(H4,30,31,34)(H4,32,33,35)/t19-,20-/m0/s1
InChIKey
KAOILQBHONVZOC-PMACEKPBSA-N
Synonyms
BOC-GRR-AMC
Boc-Gly-Arg-Arg-AMC
tert-butyl N-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
113866-14-1(free base )
Boc-Gly-Arg-Arg-MCA
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
10
Fraction Csp3
0.48
Rotatable bonds
15
H-bond acceptors
9
H-bond donors
8
Molar refractivity
173.77
TPSA
284.64
LogP / Solubility
WLOGP
-0.36
MLOGP
-0.26
XLogP3
-1.2
Consensus LogP
-0.61
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
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)
-6.91
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
Customers Also Viewed
-
BOC-GLN-ALA-ARG-7-AMINO-4-METHYLCOUMARIN
- CAS RN: 113866-20-9
- Product Code: starshine_CAS113866-20-9
- Purity/Analytical method: >99.0%
-
(R)-4-Oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
- CAS RN: 113867-23-5
- Product Code: SSC-013855
-
(S)-4-Oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
- CAS RN: 113867-24-6
- Product Code: SSC-013856
-
ASP-LEU-ASP-VAL-PRO-ILE-PRO-GLY-ARG-PHE-ASP-ARG-ARG-VAL-SER-VAL-ALA-ALA-GLU
- CAS RN: 113873-67-9
- Product Code: starshine_CAS113873-67-9
- Purity/Analytical method: >99.0%
-
Cyclohepta[c]pyrrol-4(2H)-one, 5,6,7,8-tetrahydro-
- CAS RN: 113880-81-2
- Product Code: SSC-013858
-
![CAS 113880-81-2 Cyclohepta[c]pyrrol-4(2H)-one, 5,6,7,8-tetrahydro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/113880-81-2.gif)
