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CAS 1253791-18-2 (4S)-4-(Boc-aMino)-1-FMoc-D-proline molecular structure lightbox
CAS RN: 1253791-18-2

(4S)-4-(Boc-aMino)-1-FMoc-D-proline

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251104 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1253791-18-2
  • Purity/Analytical Methods: >99.0%
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1253791-18-2 / (2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid

Standard CAS: 1253791-18-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1253791-18-2
Multi CAS
No
Molecular Formula
C25H28N2O6
Molecular Weight
452.500000
Exact Mass
452.194737
SMILES
CC(C)(C)OC(=O)N[C@H]1C[C@@H](N(C1)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O
InChI
InChI=1S/C25H28N2O6/c1-25(2,3)33-23(30)26-15-12-21(22(28)29)27(13-15)24(31)32-14-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20/h4-11,15,20-21H,12-14H2,1-3H3,(H,26,30)(H,28,29)/t15-,21+/m0/s1
InChIKey
FJEXPICLVWOJSE-YCRPNKLZSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
120.97
TPSA
105.17

LogP / Solubility

WLOGP
3.99
MLOGP
3.54
XLogP3
3.8
Consensus LogP
3.78
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.39
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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