[(1S,3R)-1,3-dicarboxy-6-[hydroxy(methyl)amino]-6-oxohexyl]azanium

C9H17N2O6+ — CID 78225677

IUPAC[(1S,3R)-1,3-dicarboxy-6-[hydroxy(methyl)amino]-6-oxohexyl]azanium
SMILESCN(O)C(=O)CC[C@H](C[C@H]([NH3+])C(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O6/c1-11(17)7(12)3-2-5(8(13)14)4-6(10)9(15)16/h5-6,17H,2-4,10H2,1H3,(H,13,14)(H,15,16)/p+1/t5-,6+/m1/s1
InChIKeyYWTXUGAXXGHUOR-RITPCOANSA-O
MW249.24 g/mol
LogP-1.60
Rot. Bonds7

About [(1S,3R)-1,3-dicarboxy-6-[hydroxy(methyl)amino]-6-oxohexyl]azanium

[(1S,3R)-1,3-dicarboxy-6-[hydroxy(methyl)amino]-6-oxohexyl]azanium (PubChem CID 78225677) has the molecular formula C9H17N2O6+ and a molecular weight of 249.24 g/mol. Its IUPAC name is [(1S,3R)-1,3-dicarboxy-6-[hydroxy(methyl)amino]-6-oxohexyl]azanium.

Molecular Properties

Compound Name[(1S,3R)-1,3-dicarboxy-6-[hydroxy(methyl)amino]-6-oxohexyl]azanium
PubChem CID78225677
Molecular FormulaC9H17N2O6+
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name[(1S,3R)-1,3-dicarboxy-6-[hydroxy(methyl)amino]-6-oxohexyl]azanium
SMILESCN(O)C(=O)CC[C@H](C[C@H]([NH3+])C(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O6/c1-11(17)7(12)3-2-5(8(13)14)4-6(10)9(15)16/h5-6,17H,2-4,10H2,1H3,(H,13,14)(H,15,16)/p+1/t5-,6+/m1/s1
InChIKeyYWTXUGAXXGHUOR-RITPCOANSA-O
XLogP-1.60
TPSA142.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 5-1.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-1,3-dicarboxy-6-[hydroxy(methyl)amino]-6-oxohexyl]azanium?
The IUPAC name of [(1S,3R)-1,3-dicarboxy-6-[hydroxy(methyl)amino]-6-oxohexyl]azanium (CID 78225677) is [(1S,3R)-1,3-dicarboxy-6-[hydroxy(methyl)amino]-6-oxohexyl]azanium.
What is the SMILES notation for [(1S,3R)-1,3-dicarboxy-6-[hydroxy(methyl)amino]-6-oxohexyl]azanium?
The canonical SMILES for [(1S,3R)-1,3-dicarboxy-6-[hydroxy(methyl)amino]-6-oxohexyl]azanium is CN(O)C(=O)CC[C@H](C[C@H]([NH3+])C(=O)O)C(=O)O.
What is the InChIKey of [(1S,3R)-1,3-dicarboxy-6-[hydroxy(methyl)amino]-6-oxohexyl]azanium?
The InChIKey is YWTXUGAXXGHUOR-RITPCOANSA-O. The full InChI is InChI=1S/C9H16N2O6/c1-11(17)7(12)3-2-5(8(13)14)4-6(10)9(15)16/h5-6,17H,2-4,10H2,1H3,(H,13,14)(H,15,16)/p+1/t5-,6+/m1/s1.
What are the key properties of [(1S,3R)-1,3-dicarboxy-6-[hydroxy(methyl)amino]-6-oxohexyl]azanium?
[(1S,3R)-1,3-dicarboxy-6-[hydroxy(methyl)amino]-6-oxohexyl]azanium has a molecular weight of 249.24 g/mol, XLogP of -1.60, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1,3-dicarboxy-6-[hydroxy(methyl)amino]-6-oxohexyl]azanium is sourced from PubChem (CID 78225677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).