2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid

C29H40N2O7 — CID 159726624

IUPAC2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
SMILESCCCC(=O)CCCCCC(CN(CC(=O)O)Cc1ccccc1O)N(CC(=O)O)Cc1ccccc1O
InChIInChI=1S/C29H40N2O7/c1-2-10-25(32)14-5-3-4-13-24(31(21-29(37)38)18-23-12-7-9-16-27(23)34)19-30(20-28(35)36)17-22-11-6-8-15-26(22)33/h6-9,11-12,15-16,24,33-34H,2-5,10,13-14,17-21H2,1H3,(H,35,36)(H,37,38)
InChIKeyNSVWTPKZJXBBCK-UHFFFAOYSA-N
MW528.65 g/mol
LogP4.26
Rot. Bonds19

About 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid

2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid (PubChem CID 159726624) has the molecular formula C29H40N2O7 and a molecular weight of 528.65 g/mol. Its IUPAC name is 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
PubChem CID159726624
Molecular FormulaC29H40N2O7
Molecular Weight528.65 g/mol
Exact Mass528.28
IUPAC Name2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
SMILESCCCC(=O)CCCCCC(CN(CC(=O)O)Cc1ccccc1O)N(CC(=O)O)Cc1ccccc1O
InChIInChI=1S/C29H40N2O7/c1-2-10-25(32)14-5-3-4-13-24(31(21-29(37)38)18-23-12-7-9-16-27(23)34)19-30(20-28(35)36)17-22-11-6-8-15-26(22)33/h6-9,11-12,15-16,24,33-34H,2-5,10,13-14,17-21H2,1H3,(H,35,36)(H,37,38)
InChIKeyNSVWTPKZJXBBCK-UHFFFAOYSA-N
XLogP4.26
TPSA138.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.26
H-Bond Donors ≤ 54
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'}

Analyze 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;methane
CID 159726623
2-[[6-amino-2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]hexyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 90087226
2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-3-phenylpropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 71124772
sodium;2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;iron
CID 162301284
2-[butan-2-yl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 65057446
2-[[(2R)-2-[carboxymethyl-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]acetic acid
CID 58212128
2-[[2-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-3-hydroxypropyl]-[(2-hydroxy-5-methylphenyl)methyl]amino]acetic acid
CID 58203342
2-[2-[formyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 145270611
6-[2-[5-carboxypentyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]hexanoic acid
CID 145180691
2-[(2-hydroxyphenyl)methyl-[2-[(2-hydroxyphenyl)methyl-(2-oxo-2-propoxyethyl)amino]ethyl]amino]acetic acid
CID 67702803
2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687
3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid
CID 65060655

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid (CID 159726624) is 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid is CCCC(=O)CCCCCC(CN(CC(=O)O)Cc1ccccc1O)N(CC(=O)O)Cc1ccccc1O.
What is the InChIKey of 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid?
The InChIKey is NSVWTPKZJXBBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O7/c1-2-10-25(32)14-5-3-4-13-24(31(21-29(37)38)18-23-12-7-9-16-27(23)34)19-30(20-28(35)36)17-22-11-6-8-15-26(22)33/h6-9,11-12,15-16,24,33-34H,2-5,10,13-14,17-21H2,1H3,(H,35,36)(H,37,38).
What are the key properties of 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid?
2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid has a molecular weight of 528.65 g/mol, XLogP of 4.26, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 159726624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).