2-amino-4-dodecoxy-5-hydroxy-6-phosphonooxyhexanoic acid

C18H38NO8P — CID 88648463

IUPAC2-amino-4-dodecoxy-5-hydroxy-6-phosphonooxyhexanoic acid
SMILESCCCCCCCCCCCCOC(CC(N)C(=O)O)C(O)COP(=O)(O)O
InChIInChI=1S/C18H38NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-26-17(13-15(19)18(21)22)16(20)14-27-28(23,24)25/h15-17,20H,2-14,19H2,1H3,(H,21,22)(H2,23,24,25)
InChIKeyBFROZIMNTPZVJS-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.56
Rot. Bonds19

About 2-amino-4-dodecoxy-5-hydroxy-6-phosphonooxyhexanoic acid

2-amino-4-dodecoxy-5-hydroxy-6-phosphonooxyhexanoic acid (PubChem CID 88648463) has the molecular formula C18H38NO8P and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-amino-4-dodecoxy-5-hydroxy-6-phosphonooxyhexanoic acid.

Molecular Properties

Compound Name2-amino-4-dodecoxy-5-hydroxy-6-phosphonooxyhexanoic acid
PubChem CID88648463
Molecular FormulaC18H38NO8P
Molecular Weight427.48 g/mol
Exact Mass427.23
IUPAC Name2-amino-4-dodecoxy-5-hydroxy-6-phosphonooxyhexanoic acid
SMILESCCCCCCCCCCCCOC(CC(N)C(=O)O)C(O)COP(=O)(O)O
InChIInChI=1S/C18H38NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-26-17(13-15(19)18(21)22)16(20)14-27-28(23,24)25/h15-17,20H,2-14,19H2,1H3,(H,21,22)(H2,23,24,25)
InChIKeyBFROZIMNTPZVJS-UHFFFAOYSA-N
XLogP2.56
TPSA159.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.56
H-Bond Donors ≤ 55
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

[(2R,3R,4S,5R)-2,3,4-trihydroxy-5-pentoxy-6-phosphonooxyhexyl] dihydrogen phosphate
CID 70689613
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
2-amino-3-decoxypropanoic acid
CID 134329186
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;dodecyl dihydrogen phosphate
CID 87477767
2-amino-3-hydroxy-4-phosphonooxybutanoic acid
CID 1007
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
octatriacontyl dihydrogen phosphate
CID 140979287
pentatriacontyl dihydrogen phosphate
CID 164897229
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
CID 159833302
(3-chloro-2-hydroxypentadecyl) dihydrogen phosphate
CID 57241629
2-amino-3-hydroxypropanoic acid;(2-octanoyloxy-3-phosphonooxypropyl) octanoate
CID 175605123

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-dodecoxy-5-hydroxy-6-phosphonooxyhexanoic acid?
The IUPAC name of 2-amino-4-dodecoxy-5-hydroxy-6-phosphonooxyhexanoic acid (CID 88648463) is 2-amino-4-dodecoxy-5-hydroxy-6-phosphonooxyhexanoic acid.
What is the SMILES notation for 2-amino-4-dodecoxy-5-hydroxy-6-phosphonooxyhexanoic acid?
The canonical SMILES for 2-amino-4-dodecoxy-5-hydroxy-6-phosphonooxyhexanoic acid is CCCCCCCCCCCCOC(CC(N)C(=O)O)C(O)COP(=O)(O)O.
What is the InChIKey of 2-amino-4-dodecoxy-5-hydroxy-6-phosphonooxyhexanoic acid?
The InChIKey is BFROZIMNTPZVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38NO8P/c1-2-3-4-5-6-7-8-9-10-11-12-26-17(13-15(19)18(21)22)16(20)14-27-28(23,24)25/h15-17,20H,2-14,19H2,1H3,(H,21,22)(H2,23,24,25).
What are the key properties of 2-amino-4-dodecoxy-5-hydroxy-6-phosphonooxyhexanoic acid?
2-amino-4-dodecoxy-5-hydroxy-6-phosphonooxyhexanoic acid has a molecular weight of 427.48 g/mol, XLogP of 2.56, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-dodecoxy-5-hydroxy-6-phosphonooxyhexanoic acid is sourced from PubChem (CID 88648463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).