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CAS 181289-34-9
PharmaCompass
  • Chemistry
CAS 181289-34-9
Also known as: 181289-34-9, Schembl664074, Ctk0h3865, Dtxsid60628709, Molport-029-944-035, Npdktslvwgfpqg-zetcqymhsa-n
Molecular Formula
C9H17NO3
Molecular Weight
187.239  g/mol
InChI Key
NPDKTSLVWGFPQG-ZETCQYMHSA-N

1 2D Structure

CAS 181289-34-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3S)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid
2.1.2 InChI
InChI=1S/C9H17NO3/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)/t7-/m0/s1
2.1.3 InChI Key
NPDKTSLVWGFPQG-ZETCQYMHSA-N
2.1.4 Canonical SMILES
CC(C)CC(CC(=O)N)CC(=O)O
2.1.5 Isomeric SMILES
CC(C)C[C@@H](CC(=O)N)CC(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 181289-34-9

2. Schembl664074

3. Ctk0h3865

4. Dtxsid60628709

5. Molport-029-944-035

6. Npdktslvwgfpqg-zetcqymhsa-n

7. Zinc22005632

8. Akos017343031

9. Aj-80254

10. (s)-3-carbamoylmethyl-5-methyl-hexanoic Acid

11. (s)-(+)-3-(carbamoylmethyl)-5-methylhexanoic Acid

12. (3s)-3-(2-amino-2-oxoethyl)-5-methylhexanoic Acid

13. Hexanoicacid, 3-(2-amino-2-oxoethyl)-5-methyl-, (3s)-

2.3 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 187.239 g/mol
Molecular Formula C9H17NO3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass187.121 g/mol
Monoisotopic Mass187.121 g/mol
Topological Polar Surface Area80.4 A^2
Heavy Atom Count13
Formal Charge0
Complexity189
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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