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CAS 215190-17-3 FMOC-(3S,4S, 5S)-4-AMINO-3-HYDROXY-5-METHYL HEPTANOIC ACID molecular structure lightbox
CAS RN: 215190-17-3

FMOC-(3S,4S, 5S)-4-AMINO-3-HYDROXY-5-METHYL HEPTANOIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250511 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS215190-17-3
  • Purity/Analytical Methods: >99.0%
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215190-17-3 / (3S,4S,5S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-5-methylheptanoic acid

Standard CAS: 215190-17-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
215190-17-3
Multi CAS
No
Molecular Formula
C23H27NO5
Molecular Weight
397.500000
Exact Mass
397.188923
SMILES
CC[C@H](C)[C@@H]([C@H](CC(=O)O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C23H27NO5/c1-3-14(2)22(20(25)12-21(26)27)24-23(28)29-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20,22,25H,3,12-13H2,1-2H3,(H,24,28)(H,26,27)/t14-,20-,22-/m0/s1
InChIKey
QTHRPXQGSVSFOG-FSJXIACGSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
109.71
TPSA
95.86

LogP / Solubility

WLOGP
3.78
MLOGP
3.35
XLogP3
3.7
Consensus LogP
3.61
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.34
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)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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