(3S)-3-aminoheptane-2,6-dione

C7H13NO2 — CID 59876702

IUPAC(3S)-3-aminoheptane-2,6-dione
SMILESCC(=O)CC[C@H](N)C(C)=O
InChIInChI=1S/C7H13NO2/c1-5(9)3-4-7(8)6(2)10/h7H,3-4,8H2,1-2H3/t7-/m0/s1
InChIKeyVZFDEQFDNNVMOS-ZETCQYMHSA-N
MW143.19 g/mol
LogP0.27
Rot. Bonds4

About (3S)-3-aminoheptane-2,6-dione

(3S)-3-aminoheptane-2,6-dione (PubChem CID 59876702) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is (3S)-3-aminoheptane-2,6-dione.

Molecular Properties

Compound Name(3S)-3-aminoheptane-2,6-dione
PubChem CID59876702
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name(3S)-3-aminoheptane-2,6-dione
SMILESCC(=O)CC[C@H](N)C(C)=O
InChIInChI=1S/C7H13NO2/c1-5(9)3-4-7(8)6(2)10/h7H,3-4,8H2,1-2H3/t7-/m0/s1
InChIKeyVZFDEQFDNNVMOS-ZETCQYMHSA-N
XLogP0.27
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-aminoheptane-2,6-dione?
The IUPAC name of (3S)-3-aminoheptane-2,6-dione (CID 59876702) is (3S)-3-aminoheptane-2,6-dione.
What is the SMILES notation for (3S)-3-aminoheptane-2,6-dione?
The canonical SMILES for (3S)-3-aminoheptane-2,6-dione is CC(=O)CC[C@H](N)C(C)=O.
What is the InChIKey of (3S)-3-aminoheptane-2,6-dione?
The InChIKey is VZFDEQFDNNVMOS-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H13NO2/c1-5(9)3-4-7(8)6(2)10/h7H,3-4,8H2,1-2H3/t7-/m0/s1.
What are the key properties of (3S)-3-aminoheptane-2,6-dione?
(3S)-3-aminoheptane-2,6-dione has a molecular weight of 143.19 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-aminoheptane-2,6-dione is sourced from PubChem (CID 59876702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).