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CAS 78553-60-3 T-BUTYL (2S)-2-[(BENZYLOXYCARBONYLAMINO)]-4-OXO-BUTYRATE molecular structure lightbox
CAS RN: 78553-60-3

T-BUTYL (2S)-2-[(BENZYLOXYCARBONYLAMINO)]-4-OXO-BUTYRATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251201 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS78553-60-3
  • Purity/Analytical Methods: >99.0%
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78553-60-3 / tert-butyl (2S)-4-oxo-2-(phenylmethoxycarbonylamino)butanoate

Standard CAS: 78553-60-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
78553-60-3
Multi CAS
Yes
Molecular Formula
C16H21NO5
Molecular Weight
307.340000
Exact Mass
307.141973
InChI
InChI=1S/C16H21NO5/c1-16(2,3)22-14(19)13(9-10-18)17-15(20)21-11-12-7-5-4-6-8-12/h4-8,10,13H,9,11H2,1-3H3,(H,17,20)/t13-/m0/s1
InChIKey
PCYZDYXUDRDZHG-ZDUSSCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
80.08
TPSA
81.7

LogP / Solubility

WLOGP
2.21
MLOGP
1.96
XLogP3
1.8
Consensus LogP
1.99
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.21
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)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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