CAS 137088-65-4

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Also known as: 134203-48-8, (2z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid, Schembl2489506, Dtxsid30855702, (2e)-{2-[(tert-butoxycarbonyl)amino]-1,3-thiazol-4-yl}{[(1-tert-butoxy-2-methyl-1-oxopropan-2-yl)oxy]imino}acetic acid, (z)-2-(((1-(tert-butoxy)-2-methyl-1-oxopropan-2-yl)oxy)imino)-2-(2-((tert-butoxycarbonyl)amino)thiazol-4-yl)acetic acid

Molecular Formula

C₁₈H₂₇N₃O₇S

Molecular Weight

429.5 g/mol

InChI Key

ANFLTTZTVMOFFU-NHDPSOOVSA-N

1 2D Structure

CAS 137088-65-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid

2.1.2 InChI

InChI=1S/C18H27N3O7S/c1-16(2,3)26-13(24)18(7,8)28-21-11(12(22)23)10-9-29-14(19-10)20-15(25)27-17(4,5)6/h9H,1-8H3,(H,22,23)(H,19,20,25)/b21-11-

2.1.3 InChI Key

ANFLTTZTVMOFFU-NHDPSOOVSA-N

2.1.4 Canonical SMILES

CC(C)(C)OC(=O)C(C)(C)ON=C(C1=CSC(=N1)NC(=O)OC(C)(C)C)C(=O)O

2.1.5 Isomeric SMILES

CC(C)(C)OC(=O)C(C)(C)O/N=C(/C1=CSC(=N1)NC(=O)OC(C)(C)C)\C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 134203-48-8

2. (2z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic Acid

3. Schembl2489506

4. Dtxsid30855702

5. (2e)-{2-[(tert-butoxycarbonyl)amino]-1,3-thiazol-4-yl}{[(1-tert-butoxy-2-methyl-1-oxopropan-2-yl)oxy]imino}acetic Acid

6. (z)-2-(((1-(tert-butoxy)-2-methyl-1-oxopropan-2-yl)oxy)imino)-2-(2-((tert-butoxycarbonyl)amino)thiazol-4-yl)acetic Acid

7. 2-(((1-(tert-butoxy)-2-methyl-1-oxopropan-2-yl)oxy)imino)-2-(2-((tert-butoxycarbonyl)amino)thiazol-4-yl)aceticacid

8. 2-({[1-(tert-butoxy)-2-methyl-1-oxopropan-2-yl]oxy}imino)-2-(2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazol-4-yl)acetic Acid

9. F97330

10. A887946

2.3 Create Date

2007-12-04

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₇N₃O₇S
Molecular Weight	429.5 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	10
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	165
Heavy Atom Count	29
Formal Charge	0
Complexity	665
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1