3-(benzoyloxymethoxycarbonylamino)butyl-propylphosphinic acid

C16H24NO6P — CID 24999420

IUPAC3-(benzoyloxymethoxycarbonylamino)butyl-propylphosphinic acid
SMILESCCCP(=O)(O)CCC(C)NC(=O)OCOC(=O)c1ccccc1
InChIInChI=1S/C16H24NO6P/c1-3-10-24(20,21)11-9-13(2)17-16(19)23-12-22-15(18)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyLITQMNNMNNEOEJ-UHFFFAOYSA-N
MW357.34 g/mol
LogP2.99
Rot. Bonds9

About 3-(benzoyloxymethoxycarbonylamino)butyl-propylphosphinic acid

3-(benzoyloxymethoxycarbonylamino)butyl-propylphosphinic acid (PubChem CID 24999420) has the molecular formula C16H24NO6P and a molecular weight of 357.34 g/mol. Its IUPAC name is 3-(benzoyloxymethoxycarbonylamino)butyl-propylphosphinic acid.

Molecular Properties

Compound Name3-(benzoyloxymethoxycarbonylamino)butyl-propylphosphinic acid
PubChem CID24999420
Molecular FormulaC16H24NO6P
Molecular Weight357.34 g/mol
Exact Mass357.13
IUPAC Name3-(benzoyloxymethoxycarbonylamino)butyl-propylphosphinic acid
SMILESCCCP(=O)(O)CCC(C)NC(=O)OCOC(=O)c1ccccc1
InChIInChI=1S/C16H24NO6P/c1-3-10-24(20,21)11-9-13(2)17-16(19)23-12-22-15(18)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyLITQMNNMNNEOEJ-UHFFFAOYSA-N
XLogP2.99
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-benzamidobutyl benzoate
CID 151154190
3-(benzoyloxycarbonylamino)butyl 4-ethylbenzoate
CID 175111457
(2-ethoxy-2-oxoethyl)carbamoyloxymethyl benzoate
CID 56677146
[(2S)-2-(ethylamino)propyl] benzoate
CID 90069288
ethyl 4-(1-benzamidoethyl)benzoate
CID 164679165
[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate
CID 142436216
5-(benzoyloxycarbonylamino)hexanoic acid
CID 87308956
[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate;molecular hydrogen
CID 142436215
4-methylheptyl benzoate
CID 163114376
N-(4-aminobutan-2-yl)benzamide
CID 62087210
[(2S)-pentan-2-yl] benzoate
CID 101019298
2-methoxyethoxymethyl benzoate
CID 11275823

Frequently Asked Questions

What is the IUPAC name of 3-(benzoyloxymethoxycarbonylamino)butyl-propylphosphinic acid?
The IUPAC name of 3-(benzoyloxymethoxycarbonylamino)butyl-propylphosphinic acid (CID 24999420) is 3-(benzoyloxymethoxycarbonylamino)butyl-propylphosphinic acid.
What is the SMILES notation for 3-(benzoyloxymethoxycarbonylamino)butyl-propylphosphinic acid?
The canonical SMILES for 3-(benzoyloxymethoxycarbonylamino)butyl-propylphosphinic acid is CCCP(=O)(O)CCC(C)NC(=O)OCOC(=O)c1ccccc1.
What is the InChIKey of 3-(benzoyloxymethoxycarbonylamino)butyl-propylphosphinic acid?
The InChIKey is LITQMNNMNNEOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24NO6P/c1-3-10-24(20,21)11-9-13(2)17-16(19)23-12-22-15(18)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3-(benzoyloxymethoxycarbonylamino)butyl-propylphosphinic acid?
3-(benzoyloxymethoxycarbonylamino)butyl-propylphosphinic acid has a molecular weight of 357.34 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzoyloxymethoxycarbonylamino)butyl-propylphosphinic acid is sourced from PubChem (CID 24999420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).