[email protected]
CAS 2086689-02-1 2-(Biotin-amido)-1,3-bis(carboxylethoxy)propane molecular structure lightbox
CAS RN: 2086689-02-1

2-(Biotin-amido)-1,3-bis(carboxylethoxy)propane

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251107 100mg Out of stock Inquiry
  • Product code: starshine_CAS2086689-02-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

2086689-02-1 / 3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-(2-carboxyethoxy)propoxy]propanoic acid

Standard CAS: 2086689-02-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2086689-02-1
Multi CAS
No
Molecular Formula
C19H31N3O8S
Molecular Weight
461.500000
Exact Mass
461.183186
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NC(COCCC(=O)O)COCCC(=O)O)NC(=O)N2
InChI
InChI=1S/C19H31N3O8S/c23-15(4-2-1-3-14-18-13(11-31-14)21-19(28)22-18)20-12(9-29-7-5-16(24)25)10-30-8-6-17(26)27/h12-14,18H,1-11H2,(H,20,23)(H,24,25)(H,26,27)(H2,21,22,28)/t13-,14-,18-/m0/s1
InChIKey
NRIDXCVOVMVZJD-DEYYWGMASA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.79
Rotatable bonds
16
H-bond acceptors
7
H-bond donors
5
Molar refractivity
112.03
TPSA
163.29

LogP / Solubility

WLOGP
0.18
MLOGP
0.19
XLogP3
-1.1
Consensus LogP
-0.24
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.73
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Customers Also Viewed

Get In Touch

Contact Us