[(3R)-3-amino-4-oxobutyl]-(3-hexylanilino)oxyphosphinic acid

C16H27N2O4P — CID 88542167

IUPAC[(3R)-3-amino-4-oxobutyl]-(3-hexylanilino)oxyphosphinic acid
SMILESCCCCCCc1cccc(NOP(=O)(O)CC[C@@H](N)C=O)c1
InChIInChI=1S/C16H27N2O4P/c1-2-3-4-5-7-14-8-6-9-16(12-14)18-22-23(20,21)11-10-15(17)13-19/h6,8-9,12-13,15,18H,2-5,7,10-11,17H2,1H3,(H,20,21)/t15-/m1/s1
InChIKeyWLOQPUCSESYGRT-OAHLLOKOSA-N
MW342.38 g/mol
LogP3.25
Rot. Bonds12

About [(3R)-3-amino-4-oxobutyl]-(3-hexylanilino)oxyphosphinic acid

[(3R)-3-amino-4-oxobutyl]-(3-hexylanilino)oxyphosphinic acid (PubChem CID 88542167) has the molecular formula C16H27N2O4P and a molecular weight of 342.38 g/mol. Its IUPAC name is [(3R)-3-amino-4-oxobutyl]-(3-hexylanilino)oxyphosphinic acid.

Molecular Properties

Compound Name[(3R)-3-amino-4-oxobutyl]-(3-hexylanilino)oxyphosphinic acid
PubChem CID88542167
Molecular FormulaC16H27N2O4P
Molecular Weight342.38 g/mol
Exact Mass342.17
IUPAC Name[(3R)-3-amino-4-oxobutyl]-(3-hexylanilino)oxyphosphinic acid
SMILESCCCCCCc1cccc(NOP(=O)(O)CC[C@@H](N)C=O)c1
InChIInChI=1S/C16H27N2O4P/c1-2-3-4-5-7-14-8-6-9-16(12-14)18-22-23(20,21)11-10-15(17)13-19/h6,8-9,12-13,15,18H,2-5,7,10-11,17H2,1H3,(H,20,21)/t15-/m1/s1
InChIKeyWLOQPUCSESYGRT-OAHLLOKOSA-N
XLogP3.25
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-amino-4-oxobutyl]-(3-hexylanilino)oxyphosphinic acid?
The IUPAC name of [(3R)-3-amino-4-oxobutyl]-(3-hexylanilino)oxyphosphinic acid (CID 88542167) is [(3R)-3-amino-4-oxobutyl]-(3-hexylanilino)oxyphosphinic acid.
What is the SMILES notation for [(3R)-3-amino-4-oxobutyl]-(3-hexylanilino)oxyphosphinic acid?
The canonical SMILES for [(3R)-3-amino-4-oxobutyl]-(3-hexylanilino)oxyphosphinic acid is CCCCCCc1cccc(NOP(=O)(O)CC[C@@H](N)C=O)c1.
What is the InChIKey of [(3R)-3-amino-4-oxobutyl]-(3-hexylanilino)oxyphosphinic acid?
The InChIKey is WLOQPUCSESYGRT-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H27N2O4P/c1-2-3-4-5-7-14-8-6-9-16(12-14)18-22-23(20,21)11-10-15(17)13-19/h6,8-9,12-13,15,18H,2-5,7,10-11,17H2,1H3,(H,20,21)/t15-/m1/s1.
What are the key properties of [(3R)-3-amino-4-oxobutyl]-(3-hexylanilino)oxyphosphinic acid?
[(3R)-3-amino-4-oxobutyl]-(3-hexylanilino)oxyphosphinic acid has a molecular weight of 342.38 g/mol, XLogP of 3.25, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-amino-4-oxobutyl]-(3-hexylanilino)oxyphosphinic acid is sourced from PubChem (CID 88542167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).