(2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid

C27H56NO6P — CID 57097778

IUPAC(2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)C(C)CN)OC(C)=O
InChIInChI=1S/C27H56NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-23-27(34-26(3)29)24-33-35(30,31)25(2)22-28/h25,27H,4-24,28H2,1-3H3,(H,30,31)
InChIKeyCCUVAZNVCSOXFJ-UHFFFAOYSA-N
MW521.72 g/mol
LogP7.14
Rot. Bonds26

About (2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid

(2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid (PubChem CID 57097778) has the molecular formula C27H56NO6P and a molecular weight of 521.72 g/mol. Its IUPAC name is (2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid.

Molecular Properties

Compound Name(2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid
PubChem CID57097778
Molecular FormulaC27H56NO6P
Molecular Weight521.72 g/mol
Exact Mass521.38
IUPAC Name(2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid
SMILESCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)C(C)CN)OC(C)=O
InChIInChI=1S/C27H56NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-23-27(34-26(3)29)24-33-35(30,31)25(2)22-28/h25,27H,4-24,28H2,1-3H3,(H,30,31)
InChIKeyCCUVAZNVCSOXFJ-UHFFFAOYSA-N
XLogP7.14
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.72
LogP ≤ 57.14
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
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate
CID 86289571
1-aminopropan-2-yl-[2-butanoyloxy-3-(2-methylhexadecoxy)propoxy]phosphinic acid
CID 57170263
[(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate
CID 125496986
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] propanoate
CID 138141937
[(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate
CID 86289326
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate
CID 138294492
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] heptadecanoate
CID 138299054
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate
CID 138279900
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate
CID 75957909
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate
CID 52925012

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid?
The IUPAC name of (2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid (CID 57097778) is (2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid.
What is the SMILES notation for (2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid?
The canonical SMILES for (2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid is CCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)C(C)CN)OC(C)=O.
What is the InChIKey of (2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid?
The InChIKey is CCUVAZNVCSOXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56NO6P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-23-27(34-26(3)29)24-33-35(30,31)25(2)22-28/h25,27H,4-24,28H2,1-3H3,(H,30,31).
What are the key properties of (2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid?
(2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid has a molecular weight of 521.72 g/mol, XLogP of 7.14, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3-nonadecoxypropoxy)-(1-aminopropan-2-yl)phosphinic acid is sourced from PubChem (CID 57097778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).