2-amino-7,8,9-trioxodecanoic acid

C10H15NO5 — CID 59658358

IUPAC2-amino-7,8,9-trioxodecanoic acid
SMILESCC(=O)C(=O)C(=O)CCCCC(N)C(=O)O
InChIInChI=1S/C10H15NO5/c1-6(12)9(14)8(13)5-3-2-4-7(11)10(15)16/h7H,2-5,11H2,1H3,(H,15,16)
InChIKeyJIKJTIJQVHNLGJ-UHFFFAOYSA-N
MW229.23 g/mol
LogP-0.31
Rot. Bonds8

About 2-amino-7,8,9-trioxodecanoic acid

2-amino-7,8,9-trioxodecanoic acid (PubChem CID 59658358) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is 2-amino-7,8,9-trioxodecanoic acid.

Molecular Properties

Compound Name2-amino-7,8,9-trioxodecanoic acid
PubChem CID59658358
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name2-amino-7,8,9-trioxodecanoic acid
SMILESCC(=O)C(=O)C(=O)CCCCC(N)C(=O)O
InChIInChI=1S/C10H15NO5/c1-6(12)9(14)8(13)5-3-2-4-7(11)10(15)16/h7H,2-5,11H2,1H3,(H,15,16)
InChIKeyJIKJTIJQVHNLGJ-UHFFFAOYSA-N
XLogP-0.31
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-9,10-dioxoundecanoic acid
CID 123227009
2-amino-8-methyl-6,7-dioxonon-8-enoic acid
CID 58271873
(2S)-2,7-diamino-7-oxoheptanoic acid
CID 88911267
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
(2S)-2-amino-5,6-dioxohenicosanoic acid
CID 175716669
(2S)-2-aminooctanedioic acid;2-oxooctanedioic acid
CID 158254947
6-amino-2-oxohexanoic acid;(2S)-2,6-diaminohexanoic acid
CID 159223859
(2S)-2-aminopentacosanoic acid
CID 158815459
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminododecanoic acid
CID 10560640
2-amino-9-(hydroxyamino)-8,9-dioxononanoic acid
CID 166001549

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,8,9-trioxodecanoic acid?
The IUPAC name of 2-amino-7,8,9-trioxodecanoic acid (CID 59658358) is 2-amino-7,8,9-trioxodecanoic acid.
What is the SMILES notation for 2-amino-7,8,9-trioxodecanoic acid?
The canonical SMILES for 2-amino-7,8,9-trioxodecanoic acid is CC(=O)C(=O)C(=O)CCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-7,8,9-trioxodecanoic acid?
The InChIKey is JIKJTIJQVHNLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5/c1-6(12)9(14)8(13)5-3-2-4-7(11)10(15)16/h7H,2-5,11H2,1H3,(H,15,16).
What are the key properties of 2-amino-7,8,9-trioxodecanoic acid?
2-amino-7,8,9-trioxodecanoic acid has a molecular weight of 229.23 g/mol, XLogP of -0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,8,9-trioxodecanoic acid is sourced from PubChem (CID 59658358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).