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CAS 114179-07-6 (2S,3S)-3-HYDROXY-L-ISOVALINE molecular structure lightbox
CAS RN: 114179-07-6

(2S,3S)-3-HYDROXY-L-ISOVALINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250718 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS114179-07-6
  • Purity/Analytical Methods: >99.0%
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114179-07-6 / (2S,3S)-2-amino-3-hydroxy-2-methylbutanoic acid

2-amino-3-hydroxy-2-methylbutanoic acid | Isovaline, 3-hydroxy- | 3-Hydroxyisovaline #

Standard CAS: 114179-07-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
114179-07-6
Multi CAS
Yes
Molecular Formula
C5H11NO3
Molecular Weight
133.150000
Exact Mass
133.073893
SMILES
C[C@@H]([C@@](C)(C(=O)O)N)O
InChI
InChI=1S/C5H11NO3/c1-3(7)5(2,6)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)/t3-,5-/m0/s1
InChIKey
NWZTXAMTDLRLFP-UCORVYFPSA-N
Synonyms
2-amino-3-hydroxy-2-methylbutanoic acid Isovaline, 3-hydroxy- 3-Hydroxyisovaline # 2-AMINO-3-HYDROXY-2-METHYLBUTANOICACID SCHEMBL574756

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
31.91
TPSA
83.55

LogP / Solubility

WLOGP
-0.83
MLOGP
-0.74
XLogP3
-3.4
Consensus LogP
-1.66
Log S (ESOL)
-0.01
Class (ESOL)
Very soluble
Log S (Ali)
-0.05
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.08
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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