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CAS 2641824-60-2 tert-butyl (2S)-2-[(2S)-2-(benzyloxycarbonylamino)-3-methoxy-3-oxo-propyl]morpholine-4-carboxylate molecular structure lightbox
CAS RN: 2641824-60-2

tert-butyl (2S)-2-[(2S)-2-(benzyloxycarbonylamino)-3-methoxy-3-oxo-propyl]morpholine-4-carboxylate

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Batchno.20250107 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
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2641824-60-2 / tert-butyl (2S)-2-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[(2S)-2-(benzyloxycarbonylamino)-3-methoxy-3-oxo-propyl]morpholine-4-carboxylate | TERT-BUTYL (S)-2-((S)-2-(((BENZYLOXY)CARBONYL)AMINO)-3-METHOXY-3-OXOPROPYL)MORPHOLINE-4-CARBOXYLATE | SCHEMBL29542884

Standard CAS: 2641824-60-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2641824-60-2
Multi CAS
Yes
Molecular Formula
C21H30N2O7
Molecular Weight
422.500000
Exact Mass
422.205301
SMILES
CC(C)(C)OC(=O)N1CCOC(C1)CC(C(=O)OC)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C21H30N2O7/c1-21(2,3)30-20(26)23-10-11-28-16(13-23)12-17(18(24)27-4)22-19(25)29-14-15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3,(H,22,25)/t16-,17-/m0/s1
InChIKey
GCPLPRLUVVBPRG-IRXDYDNUSA-N
Synonyms
tert-butyl (2S)-2-[(2S)-2-(benzyloxycarbonylamino)-3-methoxy-3-oxo-propyl]morpholine-4-carboxylate TERT-BUTYL (S)-2-((S)-2-(((BENZYLOXY)CARBONYL)AMINO)-3-METHOXY-3-OXOPROPYL)MORPHOLINE-4-CARBOXYLATE SCHEMBL29542884 WLZ5373 SY344762

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
107.73
TPSA
103.4

LogP / Solubility

WLOGP
2.48
MLOGP
2.21
XLogP3
2.3
Consensus LogP
2.33
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
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)
-3.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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