dodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid

C23H40NO4P — CID 19090857

IUPACdodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
SMILESCCCCCCCCCCCCP(=O)(O)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C23H40NO4P/c1-2-3-4-5-6-7-8-9-10-14-19-29(26,27)20-15-18-24-23(25)28-21-22-16-12-11-13-17-22/h11-13,16-17H,2-10,14-15,18-21H2,1H3,(H,24,25)(H,26,27)
InChIKeyIRCZBJDHNROBCC-UHFFFAOYSA-N
MW425.55 g/mol
LogP6.49
Rot. Bonds17

About dodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid

dodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid (PubChem CID 19090857) has the molecular formula C23H40NO4P and a molecular weight of 425.55 g/mol. Its IUPAC name is dodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid.

Molecular Properties

Compound Namedodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
PubChem CID19090857
Molecular FormulaC23H40NO4P
Molecular Weight425.55 g/mol
Exact Mass425.27
IUPAC Namedodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
SMILESCCCCCCCCCCCCP(=O)(O)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C23H40NO4P/c1-2-3-4-5-6-7-8-9-10-14-19-29(26,27)20-15-18-24-23(25)28-21-22-16-12-11-13-17-22/h11-13,16-17H,2-10,14-15,18-21H2,1H3,(H,24,25)(H,26,27)
InChIKeyIRCZBJDHNROBCC-UHFFFAOYSA-N
XLogP6.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

ethoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 89155670
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl-[2-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 11659997
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-(6-oxoheptyl)carbamate
CID 58434506

Frequently Asked Questions

What is the IUPAC name of dodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid?
The IUPAC name of dodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid (CID 19090857) is dodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid.
What is the SMILES notation for dodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid?
The canonical SMILES for dodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid is CCCCCCCCCCCCP(=O)(O)CCCNC(=O)OCc1ccccc1.
What is the InChIKey of dodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid?
The InChIKey is IRCZBJDHNROBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40NO4P/c1-2-3-4-5-6-7-8-9-10-14-19-29(26,27)20-15-18-24-23(25)28-21-22-16-12-11-13-17-22/h11-13,16-17H,2-10,14-15,18-21H2,1H3,(H,24,25)(H,26,27).
What are the key properties of dodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid?
dodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid has a molecular weight of 425.55 g/mol, XLogP of 6.49, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid is sourced from PubChem (CID 19090857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).