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CAS 117398-49-9 N-(9-FLUORENYLMETHOXYCARBONYL)-L-ALANIN& molecular structure lightbox
CAS RN: 117398-49-9

N-(9-FLUORENYLMETHOXYCARBONYL)-L-ALANIN&

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  • Product code: starshine_CAS117398-49-9
  • Purity/Analytical Methods: >99.0%
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117398-49-9 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid

N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-alanine | DTXSID001245823 | N-((9H-Fluoren-9-ylmethoxy)carbonyl)-L-alanine

Standard CAS: 117398-49-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
117398-49-9
Multi CAS
Yes
Molecular Formula
C18H17NO4
Molecular Weight
312.300000
Exact Mass
312.112793
SMILES
C[C@@H](C(=O)O)[15NH]C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C18H17NO4/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16H,10H2,1H3,(H,19,22)(H,20,21)/t11-/m0/s1/i19+1
InChIKey
QWXZOFZKSQXPDC-DKOIJTIKSA-N
Synonyms
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-alanine DTXSID001245823 N-((9H-Fluoren-9-ylmethoxy)carbonyl)-L-alanine EINECS 252-660-6 NSC 334296

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
85.3
TPSA
75.63

LogP / Solubility

WLOGP
3
MLOGP
2.65
XLogP3
3.1
Consensus LogP
2.92
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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