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CAS 946511-97-3

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CHEMISTRY

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Also known as: 946511-97-3, 2-ethylbutyl l-alaninate hydrochloride, L-alanine, 2-ethylbutyl ester, hydrochloride (1:1), Mfcd32660031, 2-ethylbutyl (2s)-2-aminopropanoate;hydrochloride, Remdesivir amino ester compound

Molecular Formula

C₉H₂₀ClNO₂

Molecular Weight

209.71 g/mol

InChI Key

DEAGOVGXNPHPIJ-FJXQXJEOSA-N

CAS 946511-97-3

1 2D Structure

CAS 946511-97-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-ethylbutyl (2S)-2-aminopropanoate;hydrochloride

2.1.2 InChI

InChI=1S/C9H19NO2.ClH/c1-4-8(5-2)6-12-9(11)7(3)10;/h7-8H,4-6,10H2,1-3H3;1H/t7-;/m0./s1

2.1.3 InChI Key

DEAGOVGXNPHPIJ-FJXQXJEOSA-N

2.1.4 Canonical SMILES

CCC(CC)COC(=O)C(C)N.Cl

2.1.5 Isomeric SMILES

CCC(CC)COC(=O)[C@H](C)N.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 946511-97-3

2. 2-ethylbutyl L-alaninate Hydrochloride

3. L-alanine, 2-ethylbutyl Ester, Hydrochloride (1:1)

4. Mfcd32660031

5. 2-ethylbutyl (2s)-2-aminopropanoate;hydrochloride

6. Remdesivir Amino Ester Compound

7. Schembl1273080

8. L-alanine 2-ethylbutyl Ester Hcl

9. 2-ethylbutyl L-alaninate Hcl

10. (s)-2-ethylbutyl 2-aminopropanoate Hcl

11. L-alanine-2-ethylbutylester Hydrochloride

12. Bs-45142

13. Cs-0131407

14. E1444

15. (s)-2-ethylbutyl2-aminopropanoatehydrochloride

16. C91696

2.3 Create Date

2009-10-12

3 Chemical and Physical Properties

Molecular Formula	C₉H₂₀ClNO₂
Molecular Weight	209.71 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	209.1182566 g/mol
Monoisotopic Mass	209.1182566 g/mol
Topological Polar Surface Area	52.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	133
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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