[4-[acetyl(hydroxy)amino]-1-(trimethylazaniumyl)butan-2-yl]-hydroxyphosphinate

C9H21N2O5P — CID 71816118

IUPAC[4-[acetyl(hydroxy)amino]-1-(trimethylazaniumyl)butan-2-yl]-hydroxyphosphinate
SMILESCC(=O)N(O)CCC(C[N+](C)(C)C)P(=O)([O-])O
InChIInChI=1S/C9H21N2O5P/c1-8(12)10(13)6-5-9(17(14,15)16)7-11(2,3)4/h9,13H,5-7H2,1-4H3,(H-,14,15,16)
InChIKeyFZNIGRXVIYCMJA-UHFFFAOYSA-N
MW268.25 g/mol
LogP-0.77
Rot. Bonds6

About [4-[acetyl(hydroxy)amino]-1-(trimethylazaniumyl)butan-2-yl]-hydroxyphosphinate

[4-[acetyl(hydroxy)amino]-1-(trimethylazaniumyl)butan-2-yl]-hydroxyphosphinate (PubChem CID 71816118) has the molecular formula C9H21N2O5P and a molecular weight of 268.25 g/mol. Its IUPAC name is [4-[acetyl(hydroxy)amino]-1-(trimethylazaniumyl)butan-2-yl]-hydroxyphosphinate.

Molecular Properties

Compound Name[4-[acetyl(hydroxy)amino]-1-(trimethylazaniumyl)butan-2-yl]-hydroxyphosphinate
PubChem CID71816118
Molecular FormulaC9H21N2O5P
Molecular Weight268.25 g/mol
Exact Mass268.12
IUPAC Name[4-[acetyl(hydroxy)amino]-1-(trimethylazaniumyl)butan-2-yl]-hydroxyphosphinate
SMILESCC(=O)N(O)CCC(C[N+](C)(C)C)P(=O)([O-])O
InChIInChI=1S/C9H21N2O5P/c1-8(12)10(13)6-5-9(17(14,15)16)7-11(2,3)4/h9,13H,5-7H2,1-4H3,(H-,14,15,16)
InChIKeyFZNIGRXVIYCMJA-UHFFFAOYSA-N
XLogP-0.77
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

diazanium;N-(3-azido-3-phosphonatopropyl)-N-hydroxyacetamide
CID 71522022
[3-[acetyl(hydroxy)amino]-1-(diaminomethylideneamino)propyl]phosphonic acid
CID 71816115
3-[acetyl(hydroxy)amino]propyl-methoxyphosphinic acid
CID 140747508
trimethyl(2-phosphonotetradecyl)azanium
CID 175292077
(2-hydroxy-2-phosphonoethyl)-trimethylazanium
CID 19437707
3-[acetyl(hydroxy)amino]propylazanium
CID 25201397
1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate
CID 87076756
1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate
CID 172844309
hydrogen phosphate;bis(tetramethylazanium)
CID 14746851
[6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate
CID 25154167
2,3-dihydroxy-4-(trimethylazaniumyl)butanoate
CID 74335503
calcium;(2-hydroxy-2-phosphonoethyl)-trimethylazanium;tetrahydrate
CID 23618348

Frequently Asked Questions

What is the IUPAC name of [4-[acetyl(hydroxy)amino]-1-(trimethylazaniumyl)butan-2-yl]-hydroxyphosphinate?
The IUPAC name of [4-[acetyl(hydroxy)amino]-1-(trimethylazaniumyl)butan-2-yl]-hydroxyphosphinate (CID 71816118) is [4-[acetyl(hydroxy)amino]-1-(trimethylazaniumyl)butan-2-yl]-hydroxyphosphinate.
What is the SMILES notation for [4-[acetyl(hydroxy)amino]-1-(trimethylazaniumyl)butan-2-yl]-hydroxyphosphinate?
The canonical SMILES for [4-[acetyl(hydroxy)amino]-1-(trimethylazaniumyl)butan-2-yl]-hydroxyphosphinate is CC(=O)N(O)CCC(C[N+](C)(C)C)P(=O)([O-])O.
What is the InChIKey of [4-[acetyl(hydroxy)amino]-1-(trimethylazaniumyl)butan-2-yl]-hydroxyphosphinate?
The InChIKey is FZNIGRXVIYCMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N2O5P/c1-8(12)10(13)6-5-9(17(14,15)16)7-11(2,3)4/h9,13H,5-7H2,1-4H3,(H-,14,15,16).
What are the key properties of [4-[acetyl(hydroxy)amino]-1-(trimethylazaniumyl)butan-2-yl]-hydroxyphosphinate?
[4-[acetyl(hydroxy)amino]-1-(trimethylazaniumyl)butan-2-yl]-hydroxyphosphinate has a molecular weight of 268.25 g/mol, XLogP of -0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl(hydroxy)amino]-1-(trimethylazaniumyl)butan-2-yl]-hydroxyphosphinate is sourced from PubChem (CID 71816118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).