(4-amino-4-oxobutyl) methyl hydrogen phosphate

C5H12NO5P — CID 89393269

IUPAC(4-amino-4-oxobutyl) methyl hydrogen phosphate
SMILESCOP(=O)(O)OCCCC(N)=O
InChIInChI=1S/C5H12NO5P/c1-10-12(8,9)11-4-2-3-5(6)7/h2-4H2,1H3,(H2,6,7)(H,8,9)
InChIKeyWNQDIYUZARZHRN-UHFFFAOYSA-N
MW197.13 g/mol
LogP0.02
Rot. Bonds6

About (4-amino-4-oxobutyl) methyl hydrogen phosphate

(4-amino-4-oxobutyl) methyl hydrogen phosphate (PubChem CID 89393269) has the molecular formula C5H12NO5P and a molecular weight of 197.13 g/mol. Its IUPAC name is (4-amino-4-oxobutyl) methyl hydrogen phosphate.

Molecular Properties

Compound Name(4-amino-4-oxobutyl) methyl hydrogen phosphate
PubChem CID89393269
Molecular FormulaC5H12NO5P
Molecular Weight197.13 g/mol
Exact Mass197.05
IUPAC Name(4-amino-4-oxobutyl) methyl hydrogen phosphate
SMILESCOP(=O)(O)OCCCC(N)=O
InChIInChI=1S/C5H12NO5P/c1-10-12(8,9)11-4-2-3-5(6)7/h2-4H2,1H3,(H2,6,7)(H,8,9)
InChIKeyWNQDIYUZARZHRN-UHFFFAOYSA-N
XLogP0.02
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.13
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxybutanamide
CID 22414177
methyl octyl hydrogen phosphate
CID 13032455
methyl pentadecyl hydrogen phosphate
CID 175295583
4-methoxybutanamide;hydrochloride
CID 141117964
2-(2-methoxyethoxy)ethyl methyl hydrogen phosphate
CID 58743767
azane;methyl octyl hydrogen phosphate
CID 175087561
3-[hydroxy(methoxy)phosphoryl]oxypropyl-trimethylazanium
CID 170122908
10-[hydroxy(methoxy)phosphoryl]oxydecyl prop-2-enoate
CID 140975270
methyl 3-propan-2-yloxypropyl hydrogen phosphate
CID 89017051
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]butanamide
CID 122695577
methyl 6-methylheptyl hydrogen phosphate
CID 174422400
dibutyl hydrogen phosphate
CID 158586372

Frequently Asked Questions

What is the IUPAC name of (4-amino-4-oxobutyl) methyl hydrogen phosphate?
The IUPAC name of (4-amino-4-oxobutyl) methyl hydrogen phosphate (CID 89393269) is (4-amino-4-oxobutyl) methyl hydrogen phosphate.
What is the SMILES notation for (4-amino-4-oxobutyl) methyl hydrogen phosphate?
The canonical SMILES for (4-amino-4-oxobutyl) methyl hydrogen phosphate is COP(=O)(O)OCCCC(N)=O.
What is the InChIKey of (4-amino-4-oxobutyl) methyl hydrogen phosphate?
The InChIKey is WNQDIYUZARZHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12NO5P/c1-10-12(8,9)11-4-2-3-5(6)7/h2-4H2,1H3,(H2,6,7)(H,8,9).
What are the key properties of (4-amino-4-oxobutyl) methyl hydrogen phosphate?
(4-amino-4-oxobutyl) methyl hydrogen phosphate has a molecular weight of 197.13 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-oxobutyl) methyl hydrogen phosphate is sourced from PubChem (CID 89393269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).