[email protected]
CAS 102579-57-7 AztreonaM IMpurity F molecular structure lightbox
CAS RN: 102579-57-7

AztreonaM IMpurity F

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260620 10mg In stock Shanghai Inquiry
  • Product code: starshine_CAS102579-57-7
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

102579-57-7 / (2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid

Aztreonam ethyl ester | DTXSID80145281 | U67H95ZRD5

Standard CAS: 102579-57-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102579-57-7
Multi CAS
Yes
Molecular Formula
C15H21N5O8S2
Molecular Weight
463.500000
Exact Mass
463.083155
SMILES
CCOC(=O)C(C)(C)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H](N(C2=O)S(=O)(=O)O)C
InChI
InChI=1S/C15H21N5O8S2/c1-5-27-13(23)15(3,4)28-19-10(8-6-29-14(16)17-8)11(21)18-9-7(2)20(12(9)22)30(24,25)26/h6-7,9H,5H2,1-4H3,(H2,16,17)(H,18,21)(H,24,25,26)/b19-10-/t7-,9-/m0/s1
InChIKey
GHYPJWICYOYVRU-AICXJHAVSA-N
Synonyms
Aztreonam ethyl ester DTXSID80145281 U67H95ZRD5 ETHYL (Z)-2-((((2-AMINO-4-THIAZOLYL)(((2S,3S)-2-METHYL-4-OXO-1-SULFO-3-AZETIDINYL)CARBAMOYL(METHYLENE)AMINO(OXY)-2-METHYLPROPIONATE PROPANOIC ACID, 2-(((1-(2-AMINO-4-THIAZOLYL)-2-((2-METHYL-4-OXO-1-SULFO-3-AZETIDINYL)AMINO)-2-OXOETHYLIDENE)AMINO)OXY)-2-METHYL-, 1-ETHYL ESTER, (2S-(2.ALPHA.,3.BETA.(Z)))-

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
5
Fraction Csp3
0.53
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
3
Molar refractivity
104.65
TPSA
190.58

LogP / Solubility

WLOGP
-0.69
MLOGP
-0.58
XLogP3
1
Consensus LogP
-0.09
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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)
-6.04

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

Customers Also Viewed

Get In Touch

Contact Us