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

C30H44N2O7 — CID 159726623

IUPAC2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;methane
SMILESC.CCCC(=O)CCCCCC(CN(CC(=O)O)Cc1ccccc1O)N(CC(=O)O)Cc1ccccc1O
InChIInChI=1S/C29H40N2O7.CH4/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);1H4
InChIKeyNASGFFMAPBUACI-UHFFFAOYSA-N
MW544.69 g/mol
LogP4.90
Rot. Bonds19

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

2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;methane (PubChem CID 159726623) has the molecular formula C30H44N2O7 and a molecular weight of 544.69 g/mol. Its IUPAC name is 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;methane.

Molecular Properties

Compound Name2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;methane
PubChem CID159726623
Molecular FormulaC30H44N2O7
Molecular Weight544.69 g/mol
Exact Mass544.31
IUPAC Name2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;methane
SMILESC.CCCC(=O)CCCCCC(CN(CC(=O)O)Cc1ccccc1O)N(CC(=O)O)Cc1ccccc1O
InChIInChI=1S/C29H40N2O7.CH4/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);1H4
InChIKeyNASGFFMAPBUACI-UHFFFAOYSA-N
XLogP4.90
TPSA138.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 54.90
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;methane with MolForge

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Related Compounds

2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid
CID 159726624
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;methane?
The IUPAC name of 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;methane (CID 159726623) is 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;methane.
What is the SMILES notation for 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;methane?
The canonical SMILES for 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;methane is C.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;methane?
The InChIKey is NASGFFMAPBUACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O7.CH4/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);1H4.
What are the key properties of 2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;methane?
2-[[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]-8-oxoundecyl]-[(2-hydroxyphenyl)methyl]amino]acetic acid;methane has a molecular weight of 544.69 g/mol, XLogP of 4.90, 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;methane is sourced from PubChem (CID 159726623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).