1-aminopropan-2-yl-[2-butanoyloxy-3-(2-methylhexadecoxy)propoxy]phosphinic acid

C27H56NO6P — CID 57170263

IUPAC1-aminopropan-2-yl-[2-butanoyloxy-3-(2-methylhexadecoxy)propoxy]phosphinic acid
SMILESCCCCCCCCCCCCCCC(C)COCC(COP(=O)(O)C(C)CN)OC(=O)CCC
InChIInChI=1S/C27H56NO6P/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-24(3)21-32-22-26(34-27(29)18-6-2)23-33-35(30,31)25(4)20-28/h24-26H,5-23,28H2,1-4H3,(H,30,31)
InChIKeyDIBUTJQVYQZORQ-UHFFFAOYSA-N
MW521.72 g/mol
LogP6.99
Rot. Bonds25

About 1-aminopropan-2-yl-[2-butanoyloxy-3-(2-methylhexadecoxy)propoxy]phosphinic acid

1-aminopropan-2-yl-[2-butanoyloxy-3-(2-methylhexadecoxy)propoxy]phosphinic acid (PubChem CID 57170263) has the molecular formula C27H56NO6P and a molecular weight of 521.72 g/mol. Its IUPAC name is 1-aminopropan-2-yl-[2-butanoyloxy-3-(2-methylhexadecoxy)propoxy]phosphinic acid.

Molecular Properties

Compound Name1-aminopropan-2-yl-[2-butanoyloxy-3-(2-methylhexadecoxy)propoxy]phosphinic acid
PubChem CID57170263
Molecular FormulaC27H56NO6P
Molecular Weight521.72 g/mol
Exact Mass521.38
IUPAC Name1-aminopropan-2-yl-[2-butanoyloxy-3-(2-methylhexadecoxy)propoxy]phosphinic acid
SMILESCCCCCCCCCCCCCCC(C)COCC(COP(=O)(O)C(C)CN)OC(=O)CCC
InChIInChI=1S/C27H56NO6P/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-24(3)21-32-22-26(34-27(29)18-6-2)23-33-35(30,31)25(4)20-28/h24-26H,5-23,28H2,1-4H3,(H,30,31)
InChIKeyDIBUTJQVYQZORQ-UHFFFAOYSA-N
XLogP6.99
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-aminopropan-2-yl-(2-butanoyloxy-3-nonadecoxypropoxy)phosphinic acid
CID 57258851
(2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid
CID 57097778
2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10652724
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (10R)-10-methyloctadecanoate
CID 71737821
2-[hydroxy-[(2R)-3-(2-methylhexadecoxy)-2-(4-methyloctadecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101047774
[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 14-methylhexadecanoate
CID 131822338
[(2R)-2-nonadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822379
[(2R)-1-nonadecanoyloxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate
CID 131822279
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822375
3-[hydroxy-[3-(2-methylhexadecoxy)-2-propanoyloxypropoxy]phosphoryl]propyl-trimethylazanium
CID 88673239
(1-butanoyloxy-3-phosphonooxypropan-2-yl) docosanoate
CID 138297844
(1-butanoyloxy-3-phosphonooxypropan-2-yl) undecanoate
CID 138308980

Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-2-yl-[2-butanoyloxy-3-(2-methylhexadecoxy)propoxy]phosphinic acid?
The IUPAC name of 1-aminopropan-2-yl-[2-butanoyloxy-3-(2-methylhexadecoxy)propoxy]phosphinic acid (CID 57170263) is 1-aminopropan-2-yl-[2-butanoyloxy-3-(2-methylhexadecoxy)propoxy]phosphinic acid.
What is the SMILES notation for 1-aminopropan-2-yl-[2-butanoyloxy-3-(2-methylhexadecoxy)propoxy]phosphinic acid?
The canonical SMILES for 1-aminopropan-2-yl-[2-butanoyloxy-3-(2-methylhexadecoxy)propoxy]phosphinic acid is CCCCCCCCCCCCCCC(C)COCC(COP(=O)(O)C(C)CN)OC(=O)CCC.
What is the InChIKey of 1-aminopropan-2-yl-[2-butanoyloxy-3-(2-methylhexadecoxy)propoxy]phosphinic acid?
The InChIKey is DIBUTJQVYQZORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56NO6P/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-24(3)21-32-22-26(34-27(29)18-6-2)23-33-35(30,31)25(4)20-28/h24-26H,5-23,28H2,1-4H3,(H,30,31).
What are the key properties of 1-aminopropan-2-yl-[2-butanoyloxy-3-(2-methylhexadecoxy)propoxy]phosphinic acid?
1-aminopropan-2-yl-[2-butanoyloxy-3-(2-methylhexadecoxy)propoxy]phosphinic acid has a molecular weight of 521.72 g/mol, XLogP of 6.99, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropan-2-yl-[2-butanoyloxy-3-(2-methylhexadecoxy)propoxy]phosphinic acid is sourced from PubChem (CID 57170263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).