![CAS 1060769-55-2 (S)-Fmoc-2-amino-5-[(N’-Pbf-N”-tert-butoxy)-guanidino]-pentanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1060769-55-2.gif)
CAS RN: 1060769-55-2
(S)-Fmoc-2-amino-5-[(N’-Pbf-N”-tert-butoxy)-guanidino]-pentanoic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260130 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1060769-55-2
- Purity/Analytical Methods: >99.0%
1060769-55-2 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[[(2-methylpropan-2-yl)oxyamino]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoic acid
(S)-Fmoc-2-amino-5-[(N'-Pbf-N''-tert-butoxy)-guanidino]-pentanoic acid | (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[[(2-methylpropan-2-yl)oxyamino]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoic acid | MFCD18782824
Basic Information
CAS
1060769-55-2
Multi CAS
Yes
Molecular Formula
C38H48N4O8S
Molecular Weight
720.900000
Exact Mass
720.319286
SMILES
CC1=C(C(=C(C2=C1OC(C2)(C)C)C)S(=O)(=O)NC(=NCCC[C@@H](C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)NOC(C)(C)C)C
InChI
InChI=1S/C38H48N4O8S/c1-22-23(2)33(24(3)29-20-38(7,8)49-32(22)29)51(46,47)42-35(41-50-37(4,5)6)39-19-13-18-31(34(43)44)40-36(45)48-21-30-27-16-11-9-14-25(27)26-15-10-12-17-28(26)30/h9-12,14-17,30-31H,13,18-21H2,1-8H3,(H,40,45)(H,43,44)(H2,39,41,42)/t31-/m0/s1
InChIKey
UDIPZEZHWQHPAA-HKBQPEDESA-N
Synonyms
(S)-Fmoc-2-amino-5-[(N'-Pbf-N''-tert-butoxy)-guanidino]-pentanoic acid
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[[(2-methylpropan-2-yl)oxyamino]-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoic acid
MFCD18782824
SCHEMBL15407151
SCHEMBL15407154
Computed Properties
Structural Parameters
Heavy atom count
51
Aromatic heavy atom count
18
Fraction Csp3
0.45
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
4
Molar refractivity
194.52
TPSA
164.65
LogP / Solubility
WLOGP
6.05
MLOGP
5.39
XLogP3
6.5
Consensus LogP
5.98
Log S (ESOL)
-7.66
Class (ESOL)
Insoluble
Log S (Ali)
-9.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.69
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)
-2.82
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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