3-[[(3R,6R)-6-[[5-acetamidopentyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid

C20H31N2O6P — CID 67677056

IUPAC3-[[(3R,6R)-6-[[5-acetamidopentyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid
SMILESCC(=O)NCCCCCP(=O)(O)C[C@H]1CN[C@H](Cc2cccc(C(=O)O)c2)CO1
InChIInChI=1S/C20H31N2O6P/c1-15(23)21-8-3-2-4-9-29(26,27)14-19-12-22-18(13-28-19)11-16-6-5-7-17(10-16)20(24)25/h5-7,10,18-19,22H,2-4,8-9,11-14H2,1H3,(H,21,23)(H,24,25)(H,26,27)/t18-,19-/m1/s1
InChIKeyHDQHPLRSLVJOAC-RTBURBONSA-N
MW426.45 g/mol
LogP1.86
Rot. Bonds11

About 3-[[(3R,6R)-6-[[5-acetamidopentyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid

3-[[(3R,6R)-6-[[5-acetamidopentyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid (PubChem CID 67677056) has the molecular formula C20H31N2O6P and a molecular weight of 426.45 g/mol. Its IUPAC name is 3-[[(3R,6R)-6-[[5-acetamidopentyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(3R,6R)-6-[[5-acetamidopentyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid
PubChem CID67677056
Molecular FormulaC20H31N2O6P
Molecular Weight426.45 g/mol
Exact Mass426.19
IUPAC Name3-[[(3R,6R)-6-[[5-acetamidopentyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid
SMILESCC(=O)NCCCCCP(=O)(O)C[C@H]1CN[C@H](Cc2cccc(C(=O)O)c2)CO1
InChIInChI=1S/C20H31N2O6P/c1-15(23)21-8-3-2-4-9-29(26,27)14-19-12-22-18(13-28-19)11-16-6-5-7-17(10-16)20(24)25/h5-7,10,18-19,22H,2-4,8-9,11-14H2,1H3,(H,21,23)(H,24,25)(H,26,27)/t18-,19-/m1/s1
InChIKeyHDQHPLRSLVJOAC-RTBURBONSA-N
XLogP1.86
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,6R)-6-[[5-acetamidopentyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(3R,6R)-6-[[5-acetamidopentyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid (CID 67677056) is 3-[[(3R,6R)-6-[[5-acetamidopentyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(3R,6R)-6-[[5-acetamidopentyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(3R,6R)-6-[[5-acetamidopentyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid is CC(=O)NCCCCCP(=O)(O)C[C@H]1CN[C@H](Cc2cccc(C(=O)O)c2)CO1.
What is the InChIKey of 3-[[(3R,6R)-6-[[5-acetamidopentyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid?
The InChIKey is HDQHPLRSLVJOAC-RTBURBONSA-N. The full InChI is InChI=1S/C20H31N2O6P/c1-15(23)21-8-3-2-4-9-29(26,27)14-19-12-22-18(13-28-19)11-16-6-5-7-17(10-16)20(24)25/h5-7,10,18-19,22H,2-4,8-9,11-14H2,1H3,(H,21,23)(H,24,25)(H,26,27)/t18-,19-/m1/s1.
What are the key properties of 3-[[(3R,6R)-6-[[5-acetamidopentyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid?
3-[[(3R,6R)-6-[[5-acetamidopentyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid has a molecular weight of 426.45 g/mol, XLogP of 1.86, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,6R)-6-[[5-acetamidopentyl(hydroxy)phosphoryl]methyl]morpholin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 67677056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).