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CAS 1191091-65-2 N-(Methoxycarbonyl)-3-methyl-D-valine molecular structure lightbox
CAS RN: 1191091-65-2

N-(Methoxycarbonyl)-3-methyl-D-valine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250607 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1191091-65-2
  • Purity/Analytical Methods: >99.0%
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1191091-65-2 / (2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid

(2R)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanoic acid | (2R)-2-((methoxycarbonyl)amino)-3,3-dimethylbutanoic acid | RefChem:396987

Standard CAS: 1191091-65-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1191091-65-2
Multi CAS
No
Molecular Formula
C8H15NO4
Molecular Weight
189.210000
Exact Mass
189.100108
SMILES
CC(C)(C)[C@H](C(=O)O)NC(=O)OC
InChI
InChI=1S/C8H15NO4/c1-8(2,3)5(6(10)11)9-7(12)13-4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m0/s1
InChIKey
NWPRXAIYBULIEI-YFKPBYRVSA-N
Synonyms
(2R)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanoic acid (2R)-2-((methoxycarbonyl)amino)-3,3-dimethylbutanoic acid RefChem:396987 971-173-6 D-Valine,N-(methoxycarbonyl)-3-methyl-

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
46.42
TPSA
75.63

LogP / Solubility

WLOGP
0.84
MLOGP
0.74
XLogP3
1.3
Consensus LogP
0.96
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
Class (SILICOS-IT)
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)
-3.28

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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