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CAS 1196090-89-7 (R)-2-amino-2-methyl-hept-6-enoic acid molecular structure lightbox
CAS RN: 1196090-89-7

(R)-2-amino-2-methyl-hept-6-enoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260502 100mg / 500mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1196090-89-7
  • Purity/Analytical Methods: >99.0%
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1196090-89-7 / (2R)-2-amino-2-methylhept-6-enoic acid

(s)-2-amino-2-methylhept-6-enoic acid | (2S)-2-amino-2-methylhept-6-enoic acid | (S)-2-Amino-2-methyl-hept-6-enoic acid

Standard CAS: 1196090-89-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1196090-89-7
Multi CAS
Yes
Molecular Formula
C8H15NO2
Molecular Weight
157.210000
Exact Mass
157.110279
SMILES
C[C@@](CCCC=C)(C(=O)O)N
InChI
InChI=1S/C8H15NO2/c1-3-4-5-6-8(2,9)7(10)11/h3H,1,4-6,9H2,2H3,(H,10,11)/t8-/m1/s1
InChIKey
AERCCJGORROTKW-MRVPVSSYSA-N
Synonyms
(s)-2-amino-2-methylhept-6-enoic acid (2S)-2-amino-2-methylhept-6-enoic acid (S)-2-Amino-2-methyl-hept-6-enoic acid 6-Heptenoic acid, 2-amino-2-methyl-, (2S)- MFCD14586309

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
44.28
TPSA
63.32

LogP / Solubility

WLOGP
1.14
MLOGP
1
XLogP3
-1.4
Consensus LogP
0.25
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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