Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 10g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 10g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1197020-22-6 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
Fmoc-2-aminoheptanoic acid | 2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)heptanoic acid | MFCD02682634
Basic Information
CAS
1197020-22-6
Multi CAS
Yes
Molecular Formula
C22H25NO4
Molecular Weight
367.400000
Exact Mass
367.178358
SMILES
CCCCC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C22H25NO4/c1-2-3-4-13-20(21(24)25)23-22(26)27-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-20H,2-4,13-14H2,1H3,(H,23,26)(H,24,25)/t20-/m0/s1
InChIKey
DSEDZIUESKRBOW-FQEVSTJZSA-N
Synonyms
Fmoc-2-aminoheptanoic acid
2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)heptanoic acid
MFCD02682634
2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
N-Fmoc-(R)-2-Pentylglycine
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
2
Molar refractivity
103.77
TPSA
75.63
LogP / Solubility
WLOGP
4.56
MLOGP
4.03
XLogP3
5
Consensus LogP
4.53
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.79
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)
-1.72
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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