![CAS 1204700-92-4 Butanoic acid, 4,4′-[[(1,1-dimethylethoxy)carbonyl]imino]bis- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1204700-92-4.gif)
CAS RN: 1204700-92-4
Butanoic acid, 4,4′-[[(1,1-dimethylethoxy)carbonyl]imino]bis-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250910 | 100mg / 250mg / 1g | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1204700-92-4
- Purity/Analytical Methods: >99.0%
1204700-92-4 / 4-[3-carboxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
4,4'-((tert-Butoxycarbonyl)azanediyl)dibutyric acid | 4-{[(tert-butoxy)carbonyl](3-carboxypropyl)amino}butanoic acid | MFCD35117480
Basic Information
CAS
1204700-92-4
Multi CAS
No
Molecular Formula
C13H23NO6
Molecular Weight
289.320000
Exact Mass
289.152537
SMILES
CC(C)(C)OC(=O)N(CCCC(=O)O)CCCC(=O)O
InChI
InChI=1S/C13H23NO6/c1-13(2,3)20-12(19)14(8-4-6-10(15)16)9-5-7-11(17)18/h4-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKey
HDBYWYDMUACFKH-UHFFFAOYSA-N
Synonyms
4,4'-((tert-Butoxycarbonyl)azanediyl)dibutyric acid
4-{[(tert-butoxy)carbonyl](3-carboxypropyl)amino}butanoic acid
MFCD35117480
SCHEMBL20262970
4-{Boc-(3-carboxypropyl)amino}butanoic Acid
Computed Properties
Structural Parameters
Heavy atom count
20
Fraction Csp3
0.77
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
71.55
TPSA
104.14
LogP / Solubility
WLOGP
1.95
MLOGP
1.73
XLogP3
0.8
Consensus LogP
1.49
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
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)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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