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CAS 10003-64-2 fructosylvaline molecular structure lightbox
CAS RN: 10003-64-2

fructosylvaline

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Batchno.20250712 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS10003-64-2
  • Purity/Analytical Methods: >99.0%
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10003-64-2 / (2S)-3-methyl-2-[[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]amino]butanoic acid

1-Deoxyfructosyl-Val | CAR-24013-V | 3-methyl-2-[(3,4,5,6-tetrahydroxy-2-oxo-hexyl)amino]butanoic acid

Standard CAS: 10003-64-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
10003-64-2
Multi CAS
Yes
Molecular Formula
C11H21NO7
Molecular Weight
279.290000
Exact Mass
279.131802
SMILES
CC(C)[C@@H](C(=O)O)NCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O
InChI
InChI=1S/C11H21NO7/c1-5(2)8(11(18)19)12-3-6(14)9(16)10(17)7(15)4-13/h5,7-10,12-13,15-17H,3-4H2,1-2H3,(H,18,19)/t7-,8+,9-,10-/m1/s1
InChIKey
JEQHVKBNRPNQDY-UTINFBMNSA-N
Synonyms
1-Deoxyfructosyl-Val CAR-24013-V 3-methyl-2-[(3,4,5,6-tetrahydroxy-2-oxo-hexyl)amino]butanoic acid

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.82
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
6
Molar refractivity
64.38
TPSA
147.32

LogP / Solubility

WLOGP
-2.67
MLOGP
-2.34
XLogP3
-4.3
Consensus LogP
-3.1
Log S (ESOL)
0.7
Class (ESOL)
Highly soluble
Log S (Ali)
0.08
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
-0.34
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)
-6.32

Drug-likeness / Medicinal Chemistry

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

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