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CAS 261380-18-1 (R)-2-((tert-Butoxycarbonyl)amino)-3-(furan-2-yl)propanoic acid molecular structure lightbox
CAS RN: 261380-18-1

(R)-2-((tert-Butoxycarbonyl)amino)-3-(furan-2-yl)propanoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260309 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: LINR913569
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261380-18-1 / (2R)-3-(furan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Standard CAS: 261380-18-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
261380-18-1
Multi CAS
No
Molecular Formula
C12H17NO5
Molecular Weight
255.270000
Exact Mass
255.110673
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC=CO1)C(=O)O
InChI
InChI=1S/C12H17NO5/c1-12(2,3)18-11(16)13-9(10(14)15)7-8-5-4-6-17-8/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m1/s1
InChIKey
YWLUWSMJXXBOLV-SECBINFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
63.21
TPSA
88.77

LogP / Solubility

WLOGP
1.8
MLOGP
1.59
XLogP3
1.6
Consensus LogP
1.66
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly 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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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