3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid

C33H33F5N2O10 — CID 162704061

IUPAC3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
SMILESO=C(O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc2O)CC(=O)O)c1
InChIInChI=1S/C33H33F5N2O10/c34-28-29(35)31(37)33(32(38)30(28)36)50-27(49)3-1-2-18-4-7-22(41)20(12-18)14-39(16-25(45)46)10-11-40(17-26(47)48)15-21-13-19(5-8-23(21)42)6-9-24(43)44/h4-5,7-8,12-13,41-42H,1-3,6,9-11,14-17H2,(H,43,44)(H,45,46)(H,47,48)
InChIKeyYDXWVKDMDAXPIN-UHFFFAOYSA-N
MW712.62 g/mol
LogP4.21
Rot. Bonds19

About 3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid

3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid (PubChem CID 162704061) has the molecular formula C33H33F5N2O10 and a molecular weight of 712.62 g/mol. Its IUPAC name is 3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
PubChem CID162704061
Molecular FormulaC33H33F5N2O10
Molecular Weight712.62 g/mol
Exact Mass712.21
IUPAC Name3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
SMILESO=C(O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc2O)CC(=O)O)c1
InChIInChI=1S/C33H33F5N2O10/c34-28-29(35)31(37)33(32(38)30(28)36)50-27(49)3-1-2-18-4-7-22(41)20(12-18)14-39(16-25(45)46)10-11-40(17-26(47)48)15-21-13-19(5-8-23(21)42)6-9-24(43)44/h4-5,7-8,12-13,41-42H,1-3,6,9-11,14-17H2,(H,43,44)(H,45,46)(H,47,48)
InChIKeyYDXWVKDMDAXPIN-UHFFFAOYSA-N
XLogP4.21
TPSA185.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.62
LogP ≤ 54.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid (CID 162704061) is 3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid is O=C(O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc2O)CC(=O)O)c1.
What is the InChIKey of 3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid?
The InChIKey is YDXWVKDMDAXPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F5N2O10/c34-28-29(35)31(37)33(32(38)30(28)36)50-27(49)3-1-2-18-4-7-22(41)20(12-18)14-39(16-25(45)46)10-11-40(17-26(47)48)15-21-13-19(5-8-23(21)42)6-9-24(43)44/h4-5,7-8,12-13,41-42H,1-3,6,9-11,14-17H2,(H,43,44)(H,45,46)(H,47,48).
What are the key properties of 3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid?
3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid has a molecular weight of 712.62 g/mol, XLogP of 4.21, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[carboxymethyl-[2-[carboxymethyl-[[2-hydroxy-5-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]phenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 162704061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).