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CAS 1283676-82-3 2-(1-(tert-butoxycarbonyl)pyrrolidine-2-carboxamido)-[1,1′-biphenyl]-4,4′-dicarboxylic acid molecular structure lightbox
CAS RN: 1283676-82-3

2-(1-(tert-butoxycarbonyl)pyrrolidine-2-carboxamido)-[1,1′-biphenyl]-4,4′-dicarboxylic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260118 100mg / 250mg / 1g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: LINT887532
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1283676-82-3 / 4-(4-carboxyphenyl)-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]benzoic acid

Standard CAS: 1283676-82-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1283676-82-3
Multi CAS
No
Molecular Formula
C24H26N2O7
Molecular Weight
454.500000
Exact Mass
454.174001
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC2=C(C=CC(=C2)C(=O)O)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C24H26N2O7/c1-24(2,3)33-23(32)26-12-4-5-19(26)20(27)25-18-13-16(22(30)31)10-11-17(18)14-6-8-15(9-7-14)21(28)29/h6-11,13,19H,4-5,12H2,1-3H3,(H,25,27)(H,28,29)(H,30,31)/t19-/m0/s1
InChIKey
XKYMEDSRZSGBCL-IBGZPJMESA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
120.39
TPSA
133.24

LogP / Solubility

WLOGP
4.09
MLOGP
3.63
XLogP3
3.2
Consensus LogP
3.64
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.61
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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