(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] dodecanoate

C36H64NO12P — CID 175865560

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C27H53O8P.C9H11NO4/c1-3-5-7-9-11-13-15-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-16-14-12-10-8-6-4-2;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h25H,3-24H2,1-2H3,(H2,30,31,32);1-2,4,6,11-12H,3,10H2,(H,13,14)/t25-;6-/m10/s1
InChIKeyBEYACSANNGWAMQ-NTJCLLRASA-N
MW733.88 g/mol
LogP7.44
Rot. Bonds29

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] dodecanoate

(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] dodecanoate (PubChem CID 175865560) has the molecular formula C36H64NO12P and a molecular weight of 733.88 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] dodecanoate.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] dodecanoate
PubChem CID175865560
Molecular FormulaC36H64NO12P
Molecular Weight733.88 g/mol
Exact Mass733.42
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C27H53O8P.C9H11NO4/c1-3-5-7-9-11-13-15-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-16-14-12-10-8-6-4-2;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h25H,3-24H2,1-2H3,(H2,30,31,32);1-2,4,6,11-12H,3,10H2,(H,13,14)/t25-;6-/m10/s1
InChIKeyBEYACSANNGWAMQ-NTJCLLRASA-N
XLogP7.44
TPSA223.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.88
LogP ≤ 57.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-hydroxypropanoic acid;(2-octanoyloxy-3-phosphonooxypropyl) octanoate
CID 175605123
[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] henicosanoate
CID 52929272
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
CID 75961505
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 75962365
(1-phosphonooxy-3-undecanoyloxypropan-2-yl) hexacosanoate
CID 133021246
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] pentadecanoate
CID 52929562
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate
CID 134762849
[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134718595
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate
CID 134779489
(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate
CID 133023123
[(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate
CID 134770592

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] dodecanoate?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] dodecanoate (CID 175865560) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] dodecanoate.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] dodecanoate?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] dodecanoate?
The InChIKey is BEYACSANNGWAMQ-NTJCLLRASA-N. The full InChI is InChI=1S/C27H53O8P.C9H11NO4/c1-3-5-7-9-11-13-15-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-16-14-12-10-8-6-4-2;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h25H,3-24H2,1-2H3,(H2,30,31,32);1-2,4,6,11-12H,3,10H2,(H,13,14)/t25-;6-/m10/s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] dodecanoate?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] dodecanoate has a molecular weight of 733.88 g/mol, XLogP of 7.44, 29 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] dodecanoate is sourced from PubChem (CID 175865560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).