![CAS 300713-88-6 5,5,5-TRIFLUORO-4-([((4-[(METHOXYCARBONYL)AMINO]PHENYL)SULFONYL)AMINO]METHYL)PENTANOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB9271362(1).gif)
CAS RN: 300713-88-6
5,5,5-TRIFLUORO-4-([((4-[(METHOXYCARBONYL)AMINO]PHENYL)SULFONYL)AMINO]METHYL)PENTANOIC ACID
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS300713-88-6
- Purity/Analytical Methods: >99.0%
300713-88-6 / 5,5,5-trifluoro-4-[[[4-(methoxycarbonylamino)phenyl]sulfonylamino]methyl]pentanoic acid
Basic Information
CAS
300713-88-6
Multi CAS
No
Molecular Formula
C14F3H17N2O6S
Molecular Weight
398.360000
Exact Mass
398.075942
InChI
InChI=1S/C14H17F3N2O6S/c1-25-13(22)19-10-3-5-11(6-4-10)26(23,24)18-8-9(14(15,16)17)2-7-12(20)21/h3-6,9,18H,2,7-8H2,1H3,(H,19,22)(H,20,21)
InChIKey
KUDMRWQDGRNBIN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
3
Molar refractivity
84.07
TPSA
121.8
LogP / Solubility
WLOGP
2.19
MLOGP
1.95
XLogP3
1.7
Consensus LogP
1.95
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
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)
-3.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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