CAS RN: 2255321-12-9
N-Fmoc-N-methyl-O-(3-methylbutyl)-L-Serine
- Product code: SSC-110316
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2255321-12-9 / (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-(3-methylbutoxy)propanoic acid
Basic Information
CAS
2255321-12-9
Multi CAS
No
Molecular Formula
C24H29NO5
Molecular Weight
411.500000
Exact Mass
411.204573
SMILES
CC(C)CCOC[C@@H](C(=O)O)N(C)C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C24H29NO5/c1-16(2)12-13-29-15-22(23(26)27)25(3)24(28)30-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,16,21-22H,12-15H2,1-3H3,(H,26,27)/t22-/m0/s1
InChIKey
OQQMLMWTKXFVKW-QFIPXVFZSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
114.53
TPSA
76.07
LogP / Solubility
WLOGP
4.38
MLOGP
3.88
XLogP3
4.4
Consensus LogP
4.22
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.05
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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