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CAS 138247-43-5 N2-(S)-1-Carboxy-3-phenylpropyl-L-lysine molecular structure lightbox
CAS RN: 138247-43-5

N2-(S)-1-Carboxy-3-phenylpropyl-L-lysine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250317 1mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS138247-43-5
  • Purity/Analytical Methods: >99.0%
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138247-43-5 / (2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoic acid

Standard CAS: 138247-43-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138247-43-5
Multi CAS
No
Molecular Formula
C16H24N2O4
Molecular Weight
308.370000
Exact Mass
308.173607
SMILES
C1=CC=C(C=C1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)O
InChI
InChI=1S/C16H24N2O4/c17-11-5-4-8-13(15(19)20)18-14(16(21)22)10-9-12-6-2-1-3-7-12/h1-3,6-7,13-14,18H,4-5,8-11,17H2,(H,19,20)(H,21,22)/t13-,14-/m0/s1
InChIKey
CJPMLWRZFHGSOZ-KBPBESRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
4
Molar refractivity
83.65
TPSA
112.65

LogP / Solubility

WLOGP
1.24
MLOGP
1.11
XLogP3
-3.1
Consensus LogP
-0.25
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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