![CAS 151132-82-0 (2S)-4-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-[[(phenylmethoxy)carbonyl]amino]butanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/151132-82-0.gif)
CAS RN: 151132-82-0
(2S)-4-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-2-[[(phenylmethoxy)carbonyl]amino]butanoic acid
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260526 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS151132-82-0
- Purity/Analytical Methods: >99.0%
151132-82-0 / (2S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(phenylmethoxymethylamino)butanoic acid
Basic Information
CAS
151132-82-0
Multi CAS
No
Molecular Formula
C27H28N2O5
Molecular Weight
460.500000
Exact Mass
460.199822
SMILES
C1=CC=C(C=C1)COCN[C@@H](CCNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O
InChI
InChI=1S/C27H28N2O5/c30-26(31)25(29-18-33-16-19-8-2-1-3-9-19)14-15-28-27(32)34-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,24-25,29H,14-18H2,(H,28,32)(H,30,31)/t25-/m1/s1
InChIKey
QVFSFTYVOHSJPU-RUZDIDTESA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.26
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
3
Molar refractivity
128.35
TPSA
96.89
LogP / Solubility
WLOGP
4.13
MLOGP
3.67
XLogP3
1.8
Consensus LogP
3.2
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.4
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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