amino 4-amino-5-oxohexanoate

C6H12N2O3 — CID 87413012

IUPACamino 4-amino-5-oxohexanoate
SMILESCC(=O)C(N)CCC(=O)ON
InChIInChI=1S/C6H12N2O3/c1-4(9)5(7)2-3-6(10)11-8/h5H,2-3,7-8H2,1H3
InChIKeyHUMTWVNIQMCMAI-UHFFFAOYSA-N
MW160.17 g/mol
LogP-0.90
Rot. Bonds4

About amino 4-amino-5-oxohexanoate

amino 4-amino-5-oxohexanoate (PubChem CID 87413012) has the molecular formula C6H12N2O3 and a molecular weight of 160.17 g/mol. Its IUPAC name is amino 4-amino-5-oxohexanoate.

Molecular Properties

Compound Nameamino 4-amino-5-oxohexanoate
PubChem CID87413012
Molecular FormulaC6H12N2O3
Molecular Weight160.17 g/mol
Exact Mass160.08
IUPAC Nameamino 4-amino-5-oxohexanoate
SMILESCC(=O)C(N)CCC(=O)ON
InChIInChI=1S/C6H12N2O3/c1-4(9)5(7)2-3-6(10)11-8/h5H,2-3,7-8H2,1H3
InChIKeyHUMTWVNIQMCMAI-UHFFFAOYSA-N
XLogP-0.90
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (4S)-4-amino-5-oxohexanoate
CID 91096561
(3R)-3-aminoheptane-2,6-dione
CID 154592232
3-aminoheptane-2,6-dione;propane
CID 155584486
heptyl 4-amino-5-oxohexanoate
CID 145221030
(3S,8S)-3,8-diaminodecane-2,9-dione
CID 155082610
diacetyl (2S)-2-aminopentanedioate
CID 57203274
(4R)-4-amino-5-oxohexanoic acid;(2S)-2-aminopentanedioic acid;methane
CID 163711224
dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659
3-amino-6,6-dihydroxyhexan-2-one
CID 91613059
(3S)-3-amino-6-methylheptan-2-one
CID 88561356
amino 5-methylhexanoate
CID 18970778
(2S)-2-amino-5-(1-carboxyethoxy)-5-oxopentanoic acid
CID 54458839

Frequently Asked Questions

What is the IUPAC name of amino 4-amino-5-oxohexanoate?
The IUPAC name of amino 4-amino-5-oxohexanoate (CID 87413012) is amino 4-amino-5-oxohexanoate.
What is the SMILES notation for amino 4-amino-5-oxohexanoate?
The canonical SMILES for amino 4-amino-5-oxohexanoate is CC(=O)C(N)CCC(=O)ON.
What is the InChIKey of amino 4-amino-5-oxohexanoate?
The InChIKey is HUMTWVNIQMCMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3/c1-4(9)5(7)2-3-6(10)11-8/h5H,2-3,7-8H2,1H3.
What are the key properties of amino 4-amino-5-oxohexanoate?
amino 4-amino-5-oxohexanoate has a molecular weight of 160.17 g/mol, XLogP of -0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-amino-5-oxohexanoate is sourced from PubChem (CID 87413012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).