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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Chemistry

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Also known as: Vel-0230, 221144-20-3, Nc-2300, Z118i66gl4, Vel 0230, Chembl1085282

Molecular Formula

C₁₄H₂₄NNaO₅

Molecular Weight

309.33 g/mol

InChI Key

SGAKODIXAHVUKL-LFELFHSZSA-M

FDA UNII

Z118I66GL4

1 2D Structure

2-Oxiranecarboxylic Acid Sodium Salt

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(2S,3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate

2.1.2 InChI

InChI=1S/C14H25NO5.Na/c1-8(2)5-10(7-19-6-9(3)4)15-13(16)11-12(20-11)14(17)18;/h8-12H,5-7H2,1-4H3,(H,15,16)(H,17,18);/q;+1/p-1/t10-,11-,12-;/m0./s1

2.1.3 InChI Key

SGAKODIXAHVUKL-LFELFHSZSA-M

2.1.4 Canonical SMILES

CC(C)CC(COCC(C)C)NC(=O)C1C(O1)C(=O)[O-].[Na+]

2.1.5 Isomeric SMILES

CC(C)C[C@@H](COCC(C)C)NC(=O)[C@@H]1[C@H](O1)C(=O)[O-].[Na+]

2.2 Other Identifiers

2.2.1 UNII

Z118I66GL4

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Monosodium 3-((1-isobutoxymethyl-3-methylbutyl)carbamoyl)oxirane-2-carboxylate

2. Nc-2300

3. Vel-0230

2.3.2 Depositor-Supplied Synonyms

1. Vel-0230

2. 221144-20-3

3. Nc-2300

4. Z118i66gl4

5. Vel 0230

6. Chembl1085282

7. Sodium (2s,3s)-3-(((s)-1-isobutoxy-4-methylpentan-2-yl)carbamoyl)oxirane-2-carboxylate

8. 2-oxiranecarboxylic Acid, 3-((((1s)-3-methyl-1-((2-methylpropoxy)methyl)butyl)amino)carbonyl)-, Sodium Salt (1:1), (2s,3s)-

9. Schembl913738

10. Unii-z118i66gl4

11. Dtxsid80176631

12. Q27294851

13. Sodium (2s,3s)-3-[[(1s)-1-isobutoxymethyl-3-methylbutyl]carbamoyl]oxirane-2-carboxylate

14. Sodium (2s,3s)-3[[(1s)-1-isobutoxymethyl-3-methylbutyl]carbamoyl]oxirane-2-carboxylate

15. Sodium;(2s,3s)-3-[[(2s)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate

2.4 Create Date

2008-12-22

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₄NNaO₅
Molecular Weight	309.33 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Exact Mass	309.15521715 g/mol
Monoisotopic Mass	309.15521715 g/mol
Topological Polar Surface Area	91 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	348
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2