CAS RN: 1313054-55-5
(R)-2-(benzyloxycarbonylaMino)-6-guanidinohexanoic acid
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.20260126 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1313054-55-5
- Purity/Analytical Methods: >99.0%
1313054-55-5 / (2S)-6-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)hexanoic acid
Basic Information
CAS
1313054-55-5
Multi CAS
No
Molecular Formula
C15H22N4O4
Molecular Weight
322.360000
Exact Mass
322.164105
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CCCCN=C(N)N)C(=O)O
InChI
InChI=1S/C15H22N4O4/c16-14(17)18-9-5-4-8-12(13(20)21)19-15(22)23-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,19,22)(H,20,21)(H4,16,17,18)/t12-/m0/s1
InChIKey
KTPKIMJAZDFELN-LBPRGKRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
4
Molar refractivity
85.71
TPSA
140.03
LogP / Solubility
WLOGP
0.81
MLOGP
0.73
XLogP3
0.6
Consensus LogP
0.71
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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