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CAS 127132-32-5 3-(4-BENZYLOXY-PHENYL)-2-TERT-BUTOXYCARBONYLAMINO-PROPIONIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 127132-32-5

3-(4-BENZYLOXY-PHENYL)-2-TERT-BUTOXYCARBONYLAMINO-PROPIONIC ACID ETHYL ESTER

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250625 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS127132-32-5
  • Purity/Analytical Methods: >99.0%
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127132-32-5 / ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate

Standard CAS: 127132-32-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127132-32-5
Multi CAS
No
Molecular Formula
C23H29NO5
Molecular Weight
399.500000
Exact Mass
399.204573
SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C23H29NO5/c1-5-27-21(25)20(24-22(26)29-23(2,3)4)15-17-11-13-19(14-12-17)28-16-18-9-7-6-8-10-18/h6-14,20H,5,15-16H2,1-4H3,(H,24,26)/t20-/m0/s1
InChIKey
YDXKVARHPPUWMG-FQEVSTJZSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
110.71
TPSA
73.86

LogP / Solubility

WLOGP
4.26
MLOGP
3.78
XLogP3
4.7
Consensus LogP
4.25
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.13

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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