(5S)-5-amino-1-iminoheptane-2,6-dione

C7H12N2O2 — CID 174311623

IUPAC(5S)-5-amino-1-iminoheptane-2,6-dione
SMILES[H]/N=C/C(=O)CC[C@H](N)C(C)=O
InChIInChI=1S/C7H12N2O2/c1-5(10)7(9)3-2-6(11)4-8/h4,7-8H,2-3,9H2,1H3/b8-4+/t7-/m0/s1
InChIKeyHJZHYIZPWSMMIM-PUSOHNNWSA-N
MW156.19 g/mol
LogP-0.10
Rot. Bonds5

About (5S)-5-amino-1-iminoheptane-2,6-dione

(5S)-5-amino-1-iminoheptane-2,6-dione (PubChem CID 174311623) has the molecular formula C7H12N2O2 and a molecular weight of 156.19 g/mol. Its IUPAC name is (5S)-5-amino-1-iminoheptane-2,6-dione.

Molecular Properties

Compound Name(5S)-5-amino-1-iminoheptane-2,6-dione
PubChem CID174311623
Molecular FormulaC7H12N2O2
Molecular Weight156.19 g/mol
Exact Mass156.09
IUPAC Name(5S)-5-amino-1-iminoheptane-2,6-dione
SMILES[H]/N=C/C(=O)CC[C@H](N)C(C)=O
InChIInChI=1S/C7H12N2O2/c1-5(10)7(9)3-2-6(11)4-8/h4,7-8H,2-3,9H2,1H3/b8-4+/t7-/m0/s1
InChIKeyHJZHYIZPWSMMIM-PUSOHNNWSA-N
XLogP-0.10
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-6-imino-5-oxohexanoate
CID 135219340
ethyl (2S)-2-amino-6-imino-5-oxohexanoate
CID 126555769
(2S)-6-imino-2-methyl-5-oxohexanoic acid
CID 177044408
(3R)-3-aminoheptane-2,6-dione
CID 154592232
5-amino-6-oxoheptanimidamide
CID 58534097
fermium;methyl 6-imino-5-oxo-2-(oxomethylamino)hexanoate
CID 166105970
3-aminoheptane-2,6-dione;propane
CID 155584486
(3S,8S)-3,8-diaminodecane-2,9-dione
CID 155082610
methyl (4S)-4-amino-5-oxohexanoate
CID 91096561
amino 4-amino-5-oxohexanoate
CID 87413012
1-iminohept-5-en-2-one
CID 123560377
(4R)-4-amino-5-oxohexanoic acid;(2S)-2-aminopentanedioic acid;methane
CID 163711224

Frequently Asked Questions

What is the IUPAC name of (5S)-5-amino-1-iminoheptane-2,6-dione?
The IUPAC name of (5S)-5-amino-1-iminoheptane-2,6-dione (CID 174311623) is (5S)-5-amino-1-iminoheptane-2,6-dione.
What is the SMILES notation for (5S)-5-amino-1-iminoheptane-2,6-dione?
The canonical SMILES for (5S)-5-amino-1-iminoheptane-2,6-dione is [H]/N=C/C(=O)CC[C@H](N)C(C)=O.
What is the InChIKey of (5S)-5-amino-1-iminoheptane-2,6-dione?
The InChIKey is HJZHYIZPWSMMIM-PUSOHNNWSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-5(10)7(9)3-2-6(11)4-8/h4,7-8H,2-3,9H2,1H3/b8-4+/t7-/m0/s1.
What are the key properties of (5S)-5-amino-1-iminoheptane-2,6-dione?
(5S)-5-amino-1-iminoheptane-2,6-dione has a molecular weight of 156.19 g/mol, XLogP of -0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-amino-1-iminoheptane-2,6-dione is sourced from PubChem (CID 174311623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).