2-[(2S)-2-amino-3-oxohexyl]propanedioic acid

C9H15NO5 — CID 175715346

IUPAC2-[(2S)-2-amino-3-oxohexyl]propanedioic acid
SMILESCCCC(=O)[C@@H](N)CC(C(=O)O)C(=O)O
InChIInChI=1S/C9H15NO5/c1-2-3-7(11)6(10)4-5(8(12)13)9(14)15/h5-6H,2-4,10H2,1H3,(H,12,13)(H,14,15)/t6-/m0/s1
InChIKeyXIOMQSWMFGSRON-LURJTMIESA-N
MW217.22 g/mol
LogP-0.14
Rot. Bonds7

About 2-[(2S)-2-amino-3-oxohexyl]propanedioic acid

2-[(2S)-2-amino-3-oxohexyl]propanedioic acid (PubChem CID 175715346) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-oxohexyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2S)-2-amino-3-oxohexyl]propanedioic acid
PubChem CID175715346
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name2-[(2S)-2-amino-3-oxohexyl]propanedioic acid
SMILESCCCC(=O)[C@@H](N)CC(C(=O)O)C(=O)O
InChIInChI=1S/C9H15NO5/c1-2-3-7(11)6(10)4-5(8(12)13)9(14)15/h5-6H,2-4,10H2,1H3,(H,12,13)(H,14,15)/t6-/m0/s1
InChIKeyXIOMQSWMFGSRON-LURJTMIESA-N
XLogP-0.14
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 194688
CID 194688
CID 87198246
CID 87198246
CID 87226093
CID 87226093
CID 132278183
CID 132278183
CID 132280191
CID 132280191
CID 157040384
CID 157040384
CID 129643610
CID 129643610
CID 129660962
CID 129660962
CID 129660976
CID 129660976
CID 129843974
CID 129843974
CID 129847999
CID 129847999
CID 169409392
CID 169409392

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-oxohexyl]propanedioic acid?
The IUPAC name of 2-[(2S)-2-amino-3-oxohexyl]propanedioic acid (CID 175715346) is 2-[(2S)-2-amino-3-oxohexyl]propanedioic acid.
What is the SMILES notation for 2-[(2S)-2-amino-3-oxohexyl]propanedioic acid?
The canonical SMILES for 2-[(2S)-2-amino-3-oxohexyl]propanedioic acid is CCCC(=O)[C@@H](N)CC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(2S)-2-amino-3-oxohexyl]propanedioic acid?
The InChIKey is XIOMQSWMFGSRON-LURJTMIESA-N. The full InChI is InChI=1S/C9H15NO5/c1-2-3-7(11)6(10)4-5(8(12)13)9(14)15/h5-6H,2-4,10H2,1H3,(H,12,13)(H,14,15)/t6-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-3-oxohexyl]propanedioic acid?
2-[(2S)-2-amino-3-oxohexyl]propanedioic acid has a molecular weight of 217.22 g/mol, XLogP of -0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3-oxohexyl]propanedioic acid is sourced from PubChem (CID 175715346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).