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CAS 1007881-21-1 (2S,3R)-3-Methoxy-2-((Methoxycarbonyl)aMino)butanoic acid, 97%(HPLC) molecular structure lightbox
CAS RN: 1007881-21-1

(2S,3R)-3-Methoxy-2-((Methoxycarbonyl)aMino)butanoic acid, 97%(HPLC)

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Batchno.20260301 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINS926682
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1007881-21-1 / (2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid

(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid | RefChem:398782 | 800-213-6

Standard CAS: 1007881-21-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1007881-21-1
Multi CAS
Yes
Molecular Formula
C7H13NO5
Molecular Weight
191.180000
Exact Mass
191.079373
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)OC)OC
InChI
InChI=1S/C7H13NO5/c1-4(12-2)5(6(9)10)8-7(11)13-3/h4-5H,1-3H3,(H,8,11)(H,9,10)/t4-,5+/m1/s1
InChIKey
PAISMPKJXOZRKI-UHNVWZDZSA-N
Synonyms
(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoic acid RefChem:398782 800-213-6 (2S,3R)-3-Methoxy-2-((Methoxycarbonyl)aMino)butanoic acid L-Threonine, N-(methoxycarbonyl)-O-methyl-

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
43.44
TPSA
84.86

LogP / Solubility

WLOGP
-0.17
MLOGP
-0.15
XLogP3
-0.1
Consensus LogP
-0.14
Log S (ESOL)
-0.65
Class (ESOL)
Very soluble
Log S (Ali)
-1.01
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.24
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-4.01

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.

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