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CAS 330944-50-8 Propanoic acid, 2-[[(Z)-[1-(2-amino-4-thiazolyl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfo-3-azetidinyl]amino]-2-oxoethylidene]amino]oxy]-2-methyl-, 1-(1,1-dimethylethyl) ester molecular structure lightbox
CAS RN: 330944-50-8

Propanoic acid, 2-[[(Z)-[1-(2-amino-4-thiazolyl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfo-3-azetidinyl]amino]-2-oxoethylidene]amino]oxy]-2-methyl-, 1-(1,1-dimethylethyl) ester

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250826 10mg In stock Shanghai Inquiry
  • Product code: starshine_CAS330944-50-8
  • Purity/Analytical Methods: >99.0%
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330944-50-8 / (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid

Standard CAS: 330944-50-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
330944-50-8
Multi CAS
No
Molecular Formula
C17H25N5O8S2
Molecular Weight
491.500000
Exact Mass
491.114455
InChI
InChI=1S/C17H25N5O8S2/c1-8-10(13(24)22(8)32(26,27)28)20-12(23)11(9-7-31-15(18)19-9)21-30-17(5,6)14(25)29-16(2,3)4/h7-8,10H,1-6H3,(H2,18,19)(H,20,23)(H,26,27,28)/b21-11-/t8-,10-/m0/s1
InChIKey
ANRHJCQVYVQFEC-ZNTXYYKOSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
5
Fraction Csp3
0.59
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
3
Molar refractivity
113.86
TPSA
190.58

LogP / Solubility

WLOGP
0.08
MLOGP
0.11
XLogP3
1.6
Consensus LogP
0.6
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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