(3S)-3-amino-5-methylhexan-2-one

C7H15NO — CID 5311145

IUPAC(3S)-3-amino-5-methylhexan-2-one
SMILESCC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C7H15NO/c1-5(2)4-7(8)6(3)9/h5,7H,4,8H2,1-3H3/t7-/m0/s1
InChIKeyRVCJZAGFTBLSSU-ZETCQYMHSA-N
MW129.20 g/mol
LogP0.95
Rot. Bonds3

About (3S)-3-amino-5-methylhexan-2-one

(3S)-3-amino-5-methylhexan-2-one (PubChem CID 5311145) has the molecular formula C7H15NO and a molecular weight of 129.20 g/mol. Its IUPAC name is (3S)-3-amino-5-methylhexan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-5-methylhexan-2-one
PubChem CID5311145
Molecular FormulaC7H15NO
Molecular Weight129.20 g/mol
Exact Mass129.12
IUPAC Name(3S)-3-amino-5-methylhexan-2-one
SMILESCC(=O)[C@@H](N)CC(C)C
InChIInChI=1S/C7H15NO/c1-5(2)4-7(8)6(3)9/h5,7H,4,8H2,1-3H3/t7-/m0/s1
InChIKeyRVCJZAGFTBLSSU-ZETCQYMHSA-N
XLogP0.95
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methylhexan-2-one?
The IUPAC name of (3S)-3-amino-5-methylhexan-2-one (CID 5311145) is (3S)-3-amino-5-methylhexan-2-one.
What is the SMILES notation for (3S)-3-amino-5-methylhexan-2-one?
The canonical SMILES for (3S)-3-amino-5-methylhexan-2-one is CC(=O)[C@@H](N)CC(C)C.
What is the InChIKey of (3S)-3-amino-5-methylhexan-2-one?
The InChIKey is RVCJZAGFTBLSSU-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H15NO/c1-5(2)4-7(8)6(3)9/h5,7H,4,8H2,1-3H3/t7-/m0/s1.
What are the key properties of (3S)-3-amino-5-methylhexan-2-one?
(3S)-3-amino-5-methylhexan-2-one has a molecular weight of 129.20 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-methylhexan-2-one is sourced from PubChem (CID 5311145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).