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CAS 104090-92-8 FMOC-GLU(OBUT)-NH2 molecular structure lightbox
CAS RN: 104090-92-8

FMOC-GLU(OBUT)-NH2

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Batchno.20250407 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS104090-92-8
  • Purity/Analytical Methods: >99.0%
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104090-92-8 / tert-butyl (4S)-5-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate

Fmoc-L-Glu(tBu)-NH2 | tert-butyl (4S)-5-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate | MFCD01632029

Standard CAS: 104090-92-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104090-92-8
Multi CAS
Yes
Molecular Formula
C24H28N2O5
Molecular Weight
424.500000
Exact Mass
424.199822
SMILES
CC(C)(C)OC(=O)CC[C@@H](C(=O)N)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C24H28N2O5/c1-24(2,3)31-21(27)13-12-20(22(25)28)26-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H2,25,28)(H,26,29)/t20-/m0/s1
InChIKey
QUOBISMBRGYPCV-FQEVSTJZSA-N
Synonyms
Fmoc-L-Glu(tBu)-NH2 tert-butyl (4S)-5-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate MFCD01632029 Fmoc-Glu(OBut)-NH2 Fmoc-L-Glu(OtBu)-NH2

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
116.27
TPSA
107.72

LogP / Solubility

WLOGP
3.5
MLOGP
3.11
XLogP3
3.2
Consensus LogP
3.27
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.16
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)
-2.82

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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