2-[[2-[bis(carboxymethyl)amino]-2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]ethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

C51H95N4O18P — CID 87309244

IUPAC2-[[2-[bis(carboxymethyl)amino]-2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]ethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C51H95N4O18P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-50(66)70-41-43(73-51(67)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-72-74(68,69)71-34-31-52-44(55(39-48(62)63)40-49(64)65)35-53(36-45(56)57)32-33-54(37-46(58)59)38-47(60)61/h43-44,52H,3-42H2,1-2H3,(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,68,69)/t43-,44?/m1/s1
InChIKeyRKSVORVFQDSLSE-WARULYAYSA-N
MW1083.30 g/mol
LogP7.78
Rot. Bonds55

About 2-[[2-[bis(carboxymethyl)amino]-2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]ethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]-2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]ethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 87309244) has the molecular formula C51H95N4O18P and a molecular weight of 1083.30 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]-2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]ethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[bis(carboxymethyl)amino]-2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]ethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
PubChem CID87309244
Molecular FormulaC51H95N4O18P
Molecular Weight1083.30 g/mol
Exact Mass1082.64
IUPAC Name2-[[2-[bis(carboxymethyl)amino]-2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]ethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C51H95N4O18P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-50(66)70-41-43(73-51(67)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-72-74(68,69)71-34-31-52-44(55(39-48(62)63)40-49(64)65)35-53(36-45(56)57)32-33-54(37-46(58)59)38-47(60)61/h43-44,52H,3-42H2,1-2H3,(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,68,69)/t43-,44?/m1/s1
InChIKeyRKSVORVFQDSLSE-WARULYAYSA-N
XLogP7.78
TPSA316.61 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds55
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001083.30
LogP ≤ 57.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[[2-[bis(carboxymethyl)amino]-2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]ethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid with MolForge

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Related Compounds

3-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]propanoic acid
CID 101424622
[3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 139501060
[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
CID 131821111
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate
CID 131821736
[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 92863437
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] icosanoate
CID 131821292
[2-hexadecanoyloxy-3-[hydroxy-[2-(2-hydroxyethylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate
CID 89393533
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
9-[1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-9-oxononanoic acid
CID 59539958
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138205000
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] henicosanoate
CID 138229083

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]ethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]ethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 87309244) is 2-[[2-[bis(carboxymethyl)amino]-2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]ethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]-2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]ethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]-2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]ethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]-2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]ethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
The InChIKey is RKSVORVFQDSLSE-WARULYAYSA-N. The full InChI is InChI=1S/C51H95N4O18P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-50(66)70-41-43(73-51(67)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-72-74(68,69)71-34-31-52-44(55(39-48(62)63)40-49(64)65)35-53(36-45(56)57)32-33-54(37-46(58)59)38-47(60)61/h43-44,52H,3-42H2,1-2H3,(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,68,69)/t43-,44?/m1/s1.
What are the key properties of 2-[[2-[bis(carboxymethyl)amino]-2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]ethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?
2-[[2-[bis(carboxymethyl)amino]-2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]ethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 1083.30 g/mol, XLogP of 7.78, 55 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(carboxymethyl)amino]-2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]ethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 87309244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).