CAS RN: 2306247-65-2
(4S)-1-Boc-4-(Cbz-amino)-D-proline
Product Availability
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- Product code: starshine_CAS2306247-65-2
- Purity/Analytical Methods: >99.0%
2306247-65-2 / 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
Basic Information
CAS
2306247-65-2
Multi CAS
No
Molecular Formula
C18H24N2O6
Molecular Weight
364.400000
Exact Mass
364.163436
SMILES
CC(C)(C)OC(=O)N1CC(CC1C(=O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H24N2O6/c1-18(2,3)26-17(24)20-10-13(9-14(20)15(21)22)19-16(23)25-11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,23)(H,21,22)
InChIKey
KFRRDHBQRJQRRO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
92.53
TPSA
105.17
LogP / Solubility
WLOGP
2.38
MLOGP
2.11
XLogP3
2.2
Consensus LogP
2.23
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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