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CAS 212688-53-4 (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-aminopropanoic acid hydrochloride molecular structure lightbox
CAS RN: 212688-53-4

(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-aminopropanoic acid hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250805 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS212688-53-4
  • Purity/Analytical Methods: >99.0%
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212688-53-4 / (2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride

Standard CAS: 212688-53-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
212688-53-4
Multi CAS
No
Molecular Formula
C18H19ClN2O4
Molecular Weight
362.800000
Exact Mass
362.103335
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CN)C(=O)O.Cl
InChI
InChI=1S/C18H18N2O4.ClH/c19-9-16(17(21)22)20-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;/h1-8,15-16H,9-10,19H2,(H,20,23)(H,21,22);1H/t16-;/m0./s1
InChIKey
GJIUYXQXIOYBMD-NTISSMGPSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
95.93
TPSA
101.65

LogP / Solubility

WLOGP
2.36
MLOGP
2.1
XLogP3
2.36
Consensus LogP
2.27
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-3.26

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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