[(3R)-4-[(2-aminoacetyl)amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium

C12H24N2O4P+ — CID 66594747

IUPAC[(3R)-4-[(2-aminoacetyl)amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
SMILESNCC(=O)NC[C@H](O)CC(C1CCCCC1)[P+](=O)O
InChIInChI=1S/C12H23N2O4P/c13-7-12(16)14-8-10(15)6-11(19(17)18)9-4-2-1-3-5-9/h9-11,15H,1-8,13H2,(H-,14,16,17,18)/p+1/t10-,11?/m1/s1
InChIKeyROFDETZCOVOMPB-NFJWQWPMSA-O
MW291.31 g/mol
LogP0.50
Rot. Bonds7

About [(3R)-4-[(2-aminoacetyl)amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium

[(3R)-4-[(2-aminoacetyl)amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium (PubChem CID 66594747) has the molecular formula C12H24N2O4P+ and a molecular weight of 291.31 g/mol. Its IUPAC name is [(3R)-4-[(2-aminoacetyl)amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(3R)-4-[(2-aminoacetyl)amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
PubChem CID66594747
Molecular FormulaC12H24N2O4P+
Molecular Weight291.31 g/mol
Exact Mass291.15
IUPAC Name[(3R)-4-[(2-aminoacetyl)amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium
SMILESNCC(=O)NC[C@H](O)CC(C1CCCCC1)[P+](=O)O
InChIInChI=1S/C12H23N2O4P/c13-7-12(16)14-8-10(15)6-11(19(17)18)9-4-2-1-3-5-9/h9-11,15H,1-8,13H2,(H-,14,16,17,18)/p+1/t10-,11?/m1/s1
InChIKeyROFDETZCOVOMPB-NFJWQWPMSA-O
XLogP0.50
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[(2-aminoacetyl)amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?
The IUPAC name of [(3R)-4-[(2-aminoacetyl)amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium (CID 66594747) is [(3R)-4-[(2-aminoacetyl)amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium.
What is the SMILES notation for [(3R)-4-[(2-aminoacetyl)amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?
The canonical SMILES for [(3R)-4-[(2-aminoacetyl)amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium is NCC(=O)NC[C@H](O)CC(C1CCCCC1)[P+](=O)O.
What is the InChIKey of [(3R)-4-[(2-aminoacetyl)amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?
The InChIKey is ROFDETZCOVOMPB-NFJWQWPMSA-O. The full InChI is InChI=1S/C12H23N2O4P/c13-7-12(16)14-8-10(15)6-11(19(17)18)9-4-2-1-3-5-9/h9-11,15H,1-8,13H2,(H-,14,16,17,18)/p+1/t10-,11?/m1/s1.
What are the key properties of [(3R)-4-[(2-aminoacetyl)amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium?
[(3R)-4-[(2-aminoacetyl)amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium has a molecular weight of 291.31 g/mol, XLogP of 0.50, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[(2-aminoacetyl)amino]-1-cyclohexyl-3-hydroxybutyl]-hydroxy-oxophosphanium is sourced from PubChem (CID 66594747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).