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CAS 87720-55-6 (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-methylpent-4-enoic acid molecular structure lightbox
CAS RN: 87720-55-6

(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-methylpent-4-enoic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251116 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINS899510
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87720-55-6 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpent-4-enoic acid

Standard CAS: 87720-55-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
87720-55-6
Multi CAS
Yes
Molecular Formula
C21H21NO4
Molecular Weight
351.400000
Exact Mass
351.147058
InChI
InChI=1S/C21H21NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,1,11-12H2,2H3,(H,22,25)(H,23,24)/t19-/m0/s1
InChIKey
YUPPKUMKKSBZRL-IBGZPJMESA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
99.06
TPSA
75.63

LogP / Solubility

WLOGP
3.94
MLOGP
3.49
XLogP3
4.4
Consensus LogP
3.94
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.94
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.06

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

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