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

C48H89N4O17P — CID 101424622

IUPAC3-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]propanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CN(CCN(CCC(=O)O)CCN(CC(=O)O)CC(=O)O)CC(=O)O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C48H89N4O17P/c1-3-5-7-9-11-13-15-17-19-21-23-25-47(62)66-39-41(69-48(63)26-24-22-20-18-16-14-12-10-8-6-4-2)40-68-70(64,65)67-34-28-49-42(53)35-51(36-44(56)57)32-30-50(29-27-43(54)55)31-33-52(37-45(58)59)38-46(60)61/h41H,3-40H2,1-2H3,(H,49,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,64,65)/t41-/m1/s1
InChIKeyDYWIVGXMMLFZLZ-VQJSHJPSSA-N
MW1025.22 g/mol
LogP6.73
Rot. Bonds51

About 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

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 (PubChem CID 101424622) has the molecular formula C48H89N4O17P and a molecular weight of 1025.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]propanoic acid
PubChem CID101424622
Molecular FormulaC48H89N4O17P
Molecular Weight1025.22 g/mol
Exact Mass1024.60
IUPAC Name3-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]propanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CN(CCN(CCC(=O)O)CCN(CC(=O)O)CC(=O)O)CC(=O)O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C48H89N4O17P/c1-3-5-7-9-11-13-15-17-19-21-23-25-47(62)66-39-41(69-48(63)26-24-22-20-18-16-14-12-10-8-6-4-2)40-68-70(64,65)67-34-28-49-42(53)35-51(36-44(56)57)32-30-50(29-27-43(54)55)31-33-52(37-45(58)59)38-46(60)61/h41H,3-40H2,1-2H3,(H,49,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,64,65)/t41-/m1/s1
InChIKeyDYWIVGXMMLFZLZ-VQJSHJPSSA-N
XLogP6.73
TPSA296.38 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds51
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001025.22
LogP ≤ 56.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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

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
[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
[(2R)-1-dodecanoyloxy-3-[2-[3-[[3-[2-[[(2R)-3-dodecanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl] tetradecanoate
CID 15895498
CID 171370965
CID 171370965
[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 14299940
[3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 88559392
[3-[2-[[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 172770537
[3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate
CID 162488189
3-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]propanoic acid
CID 172946180
diazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl-[2-[2-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxyethylamino]-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)
CID 161276401
2-[3-[2-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-2-oxoethoxy]-4-hydroxybutoxy]acetic acid
CID 59088240
[2-hexadecanoyloxy-3-[hydroxy-[2-[[4-oxo-4-(trimethylsilylmethoxy)butanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
CID 22088482

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CN(CCN(CCC(=O)O)CCN(CC(=O)O)CC(=O)O)CC(=O)O)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 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?
The InChIKey is DYWIVGXMMLFZLZ-VQJSHJPSSA-N. The full InChI is InChI=1S/C48H89N4O17P/c1-3-5-7-9-11-13-15-17-19-21-23-25-47(62)66-39-41(69-48(63)26-24-22-20-18-16-14-12-10-8-6-4-2)40-68-70(64,65)67-34-28-49-42(53)35-51(36-44(56)57)32-30-50(29-27-43(54)55)31-33-52(37-45(58)59)38-46(60)61/h41H,3-40H2,1-2H3,(H,49,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,64,65)/t41-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1025.22 g/mol, XLogP of 6.73, 51 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101424622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).