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

C34H48N2O10 — CID 130195993

IUPAC3-[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
SMILESCCCCOC(=O)CN(CCN(CC(=O)OC(C)(C)C)Cc1cc(CCC(=O)O)ccc1O)Cc1cc(CCC(=O)O)ccc1O
InChIInChI=1S/C34H48N2O10/c1-5-6-17-45-32(43)22-35(20-26-18-24(7-11-28(26)37)9-13-30(39)40)15-16-36(23-33(44)46-34(2,3)4)21-27-19-25(8-12-29(27)38)10-14-31(41)42/h7-8,11-12,18-19,37-38H,5-6,9-10,13-17,20-23H2,1-4H3,(H,39,40)(H,41,42)
InChIKeyIPSNIDBCJVKMNF-UHFFFAOYSA-N
MW644.76 g/mol
LogP4.12
Rot. Bonds20

About 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

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 (PubChem CID 130195993) has the molecular formula C34H48N2O10 and a molecular weight of 644.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID130195993
Molecular FormulaC34H48N2O10
Molecular Weight644.76 g/mol
Exact Mass644.33
IUPAC Name3-[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
SMILESCCCCOC(=O)CN(CCN(CC(=O)OC(C)(C)C)Cc1cc(CCC(=O)O)ccc1O)Cc1cc(CCC(=O)O)ccc1O
InChIInChI=1S/C34H48N2O10/c1-5-6-17-45-32(43)22-35(20-26-18-24(7-11-28(26)37)9-13-30(39)40)15-16-36(23-33(44)46-34(2,3)4)21-27-19-25(8-12-29(27)38)10-14-31(41)42/h7-8,11-12,18-19,37-38H,5-6,9-10,13-17,20-23H2,1-4H3,(H,39,40)(H,41,42)
InChIKeyIPSNIDBCJVKMNF-UHFFFAOYSA-N
XLogP4.12
TPSA174.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.76
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOC(=O)CN(CCN(CC(=O)OC(C)(C)C)Cc1cc(CCC(=O)O)ccc1O)Cc1cc(CCC(=O)O)ccc1O.
What is the InChIKey of 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?
The InChIKey is IPSNIDBCJVKMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2O10/c1-5-6-17-45-32(43)22-35(20-26-18-24(7-11-28(26)37)9-13-30(39)40)15-16-36(23-33(44)46-34(2,3)4)21-27-19-25(8-12-29(27)38)10-14-31(41)42/h7-8,11-12,18-19,37-38H,5-6,9-10,13-17,20-23H2,1-4H3,(H,39,40)(H,41,42).
What are the key properties of 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?
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 has a molecular weight of 644.76 g/mol, XLogP of 4.12, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130195993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).