Clove Oil

Synopsis, Chemistry

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Also known as: 92742-29-5, Methyl (2r)-2-amino-3-(1h-imidazol-5-yl)propanoate;hydrochloride, D-his-ome 2hcl, D-histidine methyl ester, hcl, Schembl4389612, Chembl1222273

Molecular Formula

C₇H₁₂ClN₃O₂

Molecular Weight

205.64 g/mol

InChI Key

VEEIFXWJNCAVEQ-FYZOBXCZSA-N

1 2D Structure

Clove Oil

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2R)-2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride

2.1.2 InChI

InChI=1S/C7H11N3O2.ClH/c1-12-7(11)6(8)2-5-3-9-4-10-5;/h3-4,6H,2,8H2,1H3,(H,9,10);1H/t6-;/m1./s1

2.1.3 InChI Key

VEEIFXWJNCAVEQ-FYZOBXCZSA-N

2.1.4 Canonical SMILES

COC(=O)C(CC1=CN=CN1)N.Cl

2.1.5 Isomeric SMILES

COC(=O)[C@@H](CC1=CN=CN1)N.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 92742-29-5

2. Methyl (2r)-2-amino-3-(1h-imidazol-5-yl)propanoate;hydrochloride

3. D-his-ome 2hcl

4. D-histidine Methyl Ester, Hcl

5. Schembl4389612

6. Chembl1222273

7. Mfcd06795771

8. Akos022184699

9. As-57594

10. D-histidine Methyl Ester Monohydrochloride

11. D-histidine Methyl Ester Hydrochloride

12. F20776

13. (r)-methyl2-amino-3-(1h-imidazol-4-yl)propanoatehydrochloride

14. (r)-methyl 2-amino-3-(1h-imidazol-4-yl)propanoate Hcl

15. Methyl (2r)-2-amino-3-(1h-imidazol-4-yl)propanoate Hydrochloride

16. (r)-methyl 2-amino-3-(1h-imidazol-4-yl)propanoate Hydrochloride (h-d-his-ome.hcl)

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₂ClN₃O₂
Molecular Weight	205.64 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	205.0618043 g/mol
Monoisotopic Mass	205.0618043 g/mol
Topological Polar Surface Area	81 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	163
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