ethyl (2S)-2-amino-6-imino-5-oxohexanoate

C8H14N2O3 — CID 126555769

IUPACethyl (2S)-2-amino-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](N)C(=O)OCC
InChIInChI=1S/C8H14N2O3/c1-2-13-8(12)7(10)4-3-6(11)5-9/h5,7,9H,2-4,10H2,1H3/b9-5+/t7-/m0/s1
InChIKeyIHBCWDWROHTQJE-JGESFRBXSA-N
MW186.21 g/mol
LogP-0.12
Rot. Bonds6

About ethyl (2S)-2-amino-6-imino-5-oxohexanoate

ethyl (2S)-2-amino-6-imino-5-oxohexanoate (PubChem CID 126555769) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl (2S)-2-amino-6-imino-5-oxohexanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-6-imino-5-oxohexanoate
PubChem CID126555769
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Nameethyl (2S)-2-amino-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](N)C(=O)OCC
InChIInChI=1S/C8H14N2O3/c1-2-13-8(12)7(10)4-3-6(11)5-9/h5,7,9H,2-4,10H2,1H3/b9-5+/t7-/m0/s1
InChIKeyIHBCWDWROHTQJE-JGESFRBXSA-N
XLogP-0.12
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
(5S)-5-amino-1-iminoheptane-2,6-dione
CID 174311623
acetylene;diethyl 2-aminopentanedioate;methane
CID 174943147
ethyl 4-imino-3-oxobutanoate
CID 91505562
(2S)-6-imino-2-methyl-5-oxohexanoic acid
CID 177044408
fermium;methyl 6-imino-5-oxo-2-(oxomethylamino)hexanoate
CID 166105970
propyl (2S)-2-amino-6-diazo-5-oxohexanoate
CID 174905218
ethyl (2S)-2-amino-5-oxopentanoate
CID 87968678
ethyl (2R)-2-amino-5-(ethylamino)-5-oxopentanoate
CID 71815737
ethyl (Z)-2-fluoro-7-imino-6-oxohept-2-enoate
CID 11344684
ethyl 2-aminohexanoate;hydrochloride
CID 18387178
ethyl 2-methanimidoylbutanoate
CID 90815324

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-6-imino-5-oxohexanoate?
The IUPAC name of ethyl (2S)-2-amino-6-imino-5-oxohexanoate (CID 126555769) is ethyl (2S)-2-amino-6-imino-5-oxohexanoate.
What is the SMILES notation for ethyl (2S)-2-amino-6-imino-5-oxohexanoate?
The canonical SMILES for ethyl (2S)-2-amino-6-imino-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](N)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-amino-6-imino-5-oxohexanoate?
The InChIKey is IHBCWDWROHTQJE-JGESFRBXSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-2-13-8(12)7(10)4-3-6(11)5-9/h5,7,9H,2-4,10H2,1H3/b9-5+/t7-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-6-imino-5-oxohexanoate?
ethyl (2S)-2-amino-6-imino-5-oxohexanoate has a molecular weight of 186.21 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-6-imino-5-oxohexanoate is sourced from PubChem (CID 126555769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).