3-[4-hydroxy-3-[[2-[[2-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methylamino]ethylamino]methyl]phenyl]propanoic acid

C26H36N2O6 — CID 164907293

IUPAC3-[4-hydroxy-3-[[2-[[2-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methylamino]ethylamino]methyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)CCc1ccc(O)c(CNCCNCc2cc(CCC(=O)O)ccc2O)c1
InChIInChI=1S/C26H36N2O6/c1-26(2,3)34-25(33)11-7-19-5-9-23(30)21(15-19)17-28-13-12-27-16-20-14-18(4-8-22(20)29)6-10-24(31)32/h4-5,8-9,14-15,27-30H,6-7,10-13,16-17H2,1-3H3,(H,31,32)
InChIKeyXXNGMJCNMNXHRV-UHFFFAOYSA-N
MW472.58 g/mol
LogP3.27
Rot. Bonds13

About 3-[4-hydroxy-3-[[2-[[2-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methylamino]ethylamino]methyl]phenyl]propanoic acid

3-[4-hydroxy-3-[[2-[[2-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methylamino]ethylamino]methyl]phenyl]propanoic acid (PubChem CID 164907293) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is 3-[4-hydroxy-3-[[2-[[2-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methylamino]ethylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-3-[[2-[[2-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methylamino]ethylamino]methyl]phenyl]propanoic acid
PubChem CID164907293
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Name3-[4-hydroxy-3-[[2-[[2-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methylamino]ethylamino]methyl]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)CCc1ccc(O)c(CNCCNCc2cc(CCC(=O)O)ccc2O)c1
InChIInChI=1S/C26H36N2O6/c1-26(2,3)34-25(33)11-7-19-5-9-23(30)21(15-19)17-28-13-12-27-16-20-14-18(4-8-22(20)29)6-10-24(31)32/h4-5,8-9,14-15,27-30H,6-7,10-13,16-17H2,1-3H3,(H,31,32)
InChIKeyXXNGMJCNMNXHRV-UHFFFAOYSA-N
XLogP3.27
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate
CID 164606764
tert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate
CID 164606767
3-[3-[[(2-butoxy-2-oxoethyl)-[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoic acid
CID 130195993
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
tert-butyl 2-[(2-hydroxyphenyl)methylamino]acetate
CID 78994150
methyl 3-[3,4-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 135022691
tert-butyl 3-(3-amino-4-methylphenyl)propanoate
CID 146019725
4-ethyl-2-[[2-[(5-ethyl-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
CID 3843205
tert-butyl 3-(benzylamino)propanoate
CID 10776134
3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid
CID 10799814
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 156541512
2-[(2-hydroxy-5-nonylphenyl)methylamino]acetic acid
CID 67635649

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-[[2-[[2-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methylamino]ethylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-hydroxy-3-[[2-[[2-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methylamino]ethylamino]methyl]phenyl]propanoic acid (CID 164907293) is 3-[4-hydroxy-3-[[2-[[2-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methylamino]ethylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-hydroxy-3-[[2-[[2-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methylamino]ethylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-hydroxy-3-[[2-[[2-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methylamino]ethylamino]methyl]phenyl]propanoic acid is CC(C)(C)OC(=O)CCc1ccc(O)c(CNCCNCc2cc(CCC(=O)O)ccc2O)c1.
What is the InChIKey of 3-[4-hydroxy-3-[[2-[[2-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methylamino]ethylamino]methyl]phenyl]propanoic acid?
The InChIKey is XXNGMJCNMNXHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-26(2,3)34-25(33)11-7-19-5-9-23(30)21(15-19)17-28-13-12-27-16-20-14-18(4-8-22(20)29)6-10-24(31)32/h4-5,8-9,14-15,27-30H,6-7,10-13,16-17H2,1-3H3,(H,31,32).
What are the key properties of 3-[4-hydroxy-3-[[2-[[2-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methylamino]ethylamino]methyl]phenyl]propanoic acid?
3-[4-hydroxy-3-[[2-[[2-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methylamino]ethylamino]methyl]phenyl]propanoic acid has a molecular weight of 472.58 g/mol, XLogP of 3.27, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-[[2-[[2-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methylamino]ethylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 164907293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).