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CAS 177736-04-8 Benzoic acid, 4-[2-[[(1,1-diMethylethoxy)carbonyl]aMino]ethyl]-, Methyl ester molecular structure lightbox
CAS RN: 177736-04-8

Benzoic acid, 4-[2-[[(1,1-diMethylethoxy)carbonyl]aMino]ethyl]-, Methyl ester

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250621 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS177736-04-8
  • Purity/Analytical Methods: >99.0%
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177736-04-8 / methyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate

Standard CAS: 177736-04-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
177736-04-8
Multi CAS
No
Molecular Formula
C15H21NO4
Molecular Weight
279.330000
Exact Mass
279.147058
SMILES
CC(C)(C)OC(=O)NCCC1=CC=C(C=C1)C(=O)OC
InChI
InChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-10-9-11-5-7-12(8-6-11)13(17)19-4/h5-8H,9-10H2,1-4H3,(H,16,18)
InChIKey
NRIWUOJTSLHILG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.72
TPSA
64.63

LogP / Solubility

WLOGP
2.54
MLOGP
2.25
XLogP3
2.7
Consensus LogP
2.5
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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