(2S,5S)-2,5-diamino-7-methyloctane-3,4-dione

C9H18N2O2 — CID 57187715

IUPAC(2S,5S)-2,5-diamino-7-methyloctane-3,4-dione
SMILESCC(C)C[C@H](N)C(=O)C(=O)[C@H](C)N
InChIInChI=1S/C9H18N2O2/c1-5(2)4-7(11)9(13)8(12)6(3)10/h5-7H,4,10-11H2,1-3H3/t6-,7-/m0/s1
InChIKeyFXTOGXDBWKHLCO-BQBZGAKWSA-N
MW186.25 g/mol
LogP-0.15
Rot. Bonds5

About (2S,5S)-2,5-diamino-7-methyloctane-3,4-dione

(2S,5S)-2,5-diamino-7-methyloctane-3,4-dione (PubChem CID 57187715) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is (2S,5S)-2,5-diamino-7-methyloctane-3,4-dione.

Molecular Properties

Compound Name(2S,5S)-2,5-diamino-7-methyloctane-3,4-dione
PubChem CID57187715
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name(2S,5S)-2,5-diamino-7-methyloctane-3,4-dione
SMILESCC(C)C[C@H](N)C(=O)C(=O)[C@H](C)N
InChIInChI=1S/C9H18N2O2/c1-5(2)4-7(11)9(13)8(12)6(3)10/h5-7H,4,10-11H2,1-3H3/t6-,7-/m0/s1
InChIKeyFXTOGXDBWKHLCO-BQBZGAKWSA-N
XLogP-0.15
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,5-diamino-7-methyloctane-3,4-dione?
The IUPAC name of (2S,5S)-2,5-diamino-7-methyloctane-3,4-dione (CID 57187715) is (2S,5S)-2,5-diamino-7-methyloctane-3,4-dione.
What is the SMILES notation for (2S,5S)-2,5-diamino-7-methyloctane-3,4-dione?
The canonical SMILES for (2S,5S)-2,5-diamino-7-methyloctane-3,4-dione is CC(C)C[C@H](N)C(=O)C(=O)[C@H](C)N.
What is the InChIKey of (2S,5S)-2,5-diamino-7-methyloctane-3,4-dione?
The InChIKey is FXTOGXDBWKHLCO-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-5(2)4-7(11)9(13)8(12)6(3)10/h5-7H,4,10-11H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of (2S,5S)-2,5-diamino-7-methyloctane-3,4-dione?
(2S,5S)-2,5-diamino-7-methyloctane-3,4-dione has a molecular weight of 186.25 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5-diamino-7-methyloctane-3,4-dione is sourced from PubChem (CID 57187715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).