[(4R)-1-amino-4-diphenoxyphosphoryloxy-1-oxotetradecan-3-yl] dodecanoate

C38H60NO7P — CID 173282369

IUPAC[(4R)-1-amino-4-diphenoxyphosphoryloxy-1-oxotetradecan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CC(N)=O)[C@@H](CCCCCCCCCC)OP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C38H60NO7P/c1-3-5-7-9-11-13-15-17-25-31-38(41)43-36(32-37(39)40)35(30-24-16-14-12-10-8-6-4-2)46-47(42,44-33-26-20-18-21-27-33)45-34-28-22-19-23-29-34/h18-23,26-29,35-36H,3-17,24-25,30-32H2,1-2H3,(H2,39,40)/t35-,36?/m1/s1
InChIKeyCICHOMWDOVWCNK-RERZGLEZSA-N
MW673.87 g/mol
LogP10.88
Rot. Bonds29

About [(4R)-1-amino-4-diphenoxyphosphoryloxy-1-oxotetradecan-3-yl] dodecanoate

[(4R)-1-amino-4-diphenoxyphosphoryloxy-1-oxotetradecan-3-yl] dodecanoate (PubChem CID 173282369) has the molecular formula C38H60NO7P and a molecular weight of 673.87 g/mol. Its IUPAC name is [(4R)-1-amino-4-diphenoxyphosphoryloxy-1-oxotetradecan-3-yl] dodecanoate.

Molecular Properties

Compound Name[(4R)-1-amino-4-diphenoxyphosphoryloxy-1-oxotetradecan-3-yl] dodecanoate
PubChem CID173282369
Molecular FormulaC38H60NO7P
Molecular Weight673.87 g/mol
Exact Mass673.41
IUPAC Name[(4R)-1-amino-4-diphenoxyphosphoryloxy-1-oxotetradecan-3-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(CC(N)=O)[C@@H](CCCCCCCCCC)OP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C38H60NO7P/c1-3-5-7-9-11-13-15-17-25-31-38(41)43-36(32-37(39)40)35(30-24-16-14-12-10-8-6-4-2)46-47(42,44-33-26-20-18-21-27-33)45-34-28-22-19-23-29-34/h18-23,26-29,35-36H,3-17,24-25,30-32H2,1-2H3,(H2,39,40)/t35-,36?/m1/s1
InChIKeyCICHOMWDOVWCNK-RERZGLEZSA-N
XLogP10.88
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.87
LogP ≤ 510.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-3-diphenoxyphosphoryloxy-2-octanoyloxypropyl] octanoate
CID 165342805
[hydroxy(phenoxy)phosphoryl] octadecanoate
CID 174873653
[(3R)-1-[(4-diphenoxyphosphoryloxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-1-oxotetradecan-3-yl] dodecanoate
CID 67493901
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl triacontanoate
CID 54018873
phenyl dopentacontanoate
CID 139682818
[(3R)-3-carbamoylpentadecan-4-yl] tetradecanoate
CID 175730370
9,10-di(undecanoyloxy)octadecyl undecanoate
CID 91163817
benzhydryl hexacosanoate
CID 23119643
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043

Frequently Asked Questions

What is the IUPAC name of [(4R)-1-amino-4-diphenoxyphosphoryloxy-1-oxotetradecan-3-yl] dodecanoate?
The IUPAC name of [(4R)-1-amino-4-diphenoxyphosphoryloxy-1-oxotetradecan-3-yl] dodecanoate (CID 173282369) is [(4R)-1-amino-4-diphenoxyphosphoryloxy-1-oxotetradecan-3-yl] dodecanoate.
What is the SMILES notation for [(4R)-1-amino-4-diphenoxyphosphoryloxy-1-oxotetradecan-3-yl] dodecanoate?
The canonical SMILES for [(4R)-1-amino-4-diphenoxyphosphoryloxy-1-oxotetradecan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)OC(CC(N)=O)[C@@H](CCCCCCCCCC)OP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of [(4R)-1-amino-4-diphenoxyphosphoryloxy-1-oxotetradecan-3-yl] dodecanoate?
The InChIKey is CICHOMWDOVWCNK-RERZGLEZSA-N. The full InChI is InChI=1S/C38H60NO7P/c1-3-5-7-9-11-13-15-17-25-31-38(41)43-36(32-37(39)40)35(30-24-16-14-12-10-8-6-4-2)46-47(42,44-33-26-20-18-21-27-33)45-34-28-22-19-23-29-34/h18-23,26-29,35-36H,3-17,24-25,30-32H2,1-2H3,(H2,39,40)/t35-,36?/m1/s1.
What are the key properties of [(4R)-1-amino-4-diphenoxyphosphoryloxy-1-oxotetradecan-3-yl] dodecanoate?
[(4R)-1-amino-4-diphenoxyphosphoryloxy-1-oxotetradecan-3-yl] dodecanoate has a molecular weight of 673.87 g/mol, XLogP of 10.88, 29 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-1-amino-4-diphenoxyphosphoryloxy-1-oxotetradecan-3-yl] dodecanoate is sourced from PubChem (CID 173282369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).