[4-[ethyl(hydroxy)amino]-4-oxo-1-phenylbutyl]phosphonic acid

C12H18NO5P — CID 54758042

IUPAC[4-[ethyl(hydroxy)amino]-4-oxo-1-phenylbutyl]phosphonic acid
SMILESCCN(O)C(=O)CCC(c1ccccc1)P(=O)(O)O
InChIInChI=1S/C12H18NO5P/c1-2-13(15)12(14)9-8-11(19(16,17)18)10-6-4-3-5-7-10/h3-7,11,15H,2,8-9H2,1H3,(H2,16,17,18)
InChIKeyMSIFZJCAZSYKFQ-UHFFFAOYSA-N
MW287.25 g/mol
LogP1.92
Rot. Bonds6

About [4-[ethyl(hydroxy)amino]-4-oxo-1-phenylbutyl]phosphonic acid

[4-[ethyl(hydroxy)amino]-4-oxo-1-phenylbutyl]phosphonic acid (PubChem CID 54758042) has the molecular formula C12H18NO5P and a molecular weight of 287.25 g/mol. Its IUPAC name is [4-[ethyl(hydroxy)amino]-4-oxo-1-phenylbutyl]phosphonic acid.

Molecular Properties

Compound Name[4-[ethyl(hydroxy)amino]-4-oxo-1-phenylbutyl]phosphonic acid
PubChem CID54758042
Molecular FormulaC12H18NO5P
Molecular Weight287.25 g/mol
Exact Mass287.09
IUPAC Name[4-[ethyl(hydroxy)amino]-4-oxo-1-phenylbutyl]phosphonic acid
SMILESCCN(O)C(=O)CCC(c1ccccc1)P(=O)(O)O
InChIInChI=1S/C12H18NO5P/c1-2-13(15)12(14)9-8-11(19(16,17)18)10-6-4-3-5-7-10/h3-7,11,15H,2,8-9H2,1H3,(H2,16,17,18)
InChIKeyMSIFZJCAZSYKFQ-UHFFFAOYSA-N
XLogP1.92
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-3-hydroxy-1-phenylpropyl]phosphonic acid
CID 23660289
2-[(4-amino-4-phenylbutanoyl)-ethylamino]acetic acid
CID 63324134
(2-chloro-1-phenylethyl)phosphonic acid
CID 172736254
N-hydroxy-N-(1-phenylethyl)propanamide
CID 73083140
[4-[ethyl(hydroxy)amino]-4-oxobutyl]phosphonic acid
CID 46223609
N-[4-(diethylamino)-4-oxo-1-phenylbutyl]benzamide
CID 101474890
(3-amino-1-phenylpropyl)-ethylphosphinic acid
CID 46216560
(2R)-2-amino-N-ethyl-2-phenyl-N-propan-2-ylacetamide
CID 61156565
ethyl-(3-hydroxy-1-phenylpropyl)phosphinic acid;titanium
CID 86657313
[1-benzamido-4-[hydroxy(methyl)amino]-4-oxobutyl]phosphonic acid
CID 118716377
3-[(4-amino-4-phenylbutanoyl)-ethylamino]butanoic acid
CID 63323741
[4-(2-fluorophenyl)-1-phenylbutyl]phosphonic acid
CID 66796239

Frequently Asked Questions

What is the IUPAC name of [4-[ethyl(hydroxy)amino]-4-oxo-1-phenylbutyl]phosphonic acid?
The IUPAC name of [4-[ethyl(hydroxy)amino]-4-oxo-1-phenylbutyl]phosphonic acid (CID 54758042) is [4-[ethyl(hydroxy)amino]-4-oxo-1-phenylbutyl]phosphonic acid.
What is the SMILES notation for [4-[ethyl(hydroxy)amino]-4-oxo-1-phenylbutyl]phosphonic acid?
The canonical SMILES for [4-[ethyl(hydroxy)amino]-4-oxo-1-phenylbutyl]phosphonic acid is CCN(O)C(=O)CCC(c1ccccc1)P(=O)(O)O.
What is the InChIKey of [4-[ethyl(hydroxy)amino]-4-oxo-1-phenylbutyl]phosphonic acid?
The InChIKey is MSIFZJCAZSYKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO5P/c1-2-13(15)12(14)9-8-11(19(16,17)18)10-6-4-3-5-7-10/h3-7,11,15H,2,8-9H2,1H3,(H2,16,17,18).
What are the key properties of [4-[ethyl(hydroxy)amino]-4-oxo-1-phenylbutyl]phosphonic acid?
[4-[ethyl(hydroxy)amino]-4-oxo-1-phenylbutyl]phosphonic acid has a molecular weight of 287.25 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl(hydroxy)amino]-4-oxo-1-phenylbutyl]phosphonic acid is sourced from PubChem (CID 54758042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).