4-(2-carboxyethyl)-4-[6-(4-methoxyphenoxy)hexanoylamino]heptanedioic acid

C23H33NO9 — CID 101425925

IUPAC4-(2-carboxyethyl)-4-[6-(4-methoxyphenoxy)hexanoylamino]heptanedioic acid
SMILESCOc1ccc(OCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)cc1
InChIInChI=1S/C23H33NO9/c1-32-17-6-8-18(9-7-17)33-16-4-2-3-5-19(25)24-23(13-10-20(26)27,14-11-21(28)29)15-12-22(30)31/h6-9H,2-5,10-16H2,1H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyVCFANIVFWLGHGM-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.08
Rot. Bonds18

About 4-(2-carboxyethyl)-4-[6-(4-methoxyphenoxy)hexanoylamino]heptanedioic acid

4-(2-carboxyethyl)-4-[6-(4-methoxyphenoxy)hexanoylamino]heptanedioic acid (PubChem CID 101425925) has the molecular formula C23H33NO9 and a molecular weight of 467.52 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-[6-(4-methoxyphenoxy)hexanoylamino]heptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-[6-(4-methoxyphenoxy)hexanoylamino]heptanedioic acid
PubChem CID101425925
Molecular FormulaC23H33NO9
Molecular Weight467.52 g/mol
Exact Mass467.22
IUPAC Name4-(2-carboxyethyl)-4-[6-(4-methoxyphenoxy)hexanoylamino]heptanedioic acid
SMILESCOc1ccc(OCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)cc1
InChIInChI=1S/C23H33NO9/c1-32-17-6-8-18(9-7-17)33-16-4-2-3-5-19(25)24-23(13-10-20(26)27,14-11-21(28)29)15-12-22(30)31/h6-9H,2-5,10-16H2,1H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyVCFANIVFWLGHGM-UHFFFAOYSA-N
XLogP3.08
TPSA159.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[4-[hydroxy-bis(4-methoxyphenyl)methyl]phenoxy]-N-methylhexanamide
CID 22886581
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
4-methyl-4-(4-phenoxybutanoylamino)pentanoic acid
CID 62041775
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 103602252
4-[4-(4-methoxyphenyl)butanoylamino]-4-methylpentanoic acid
CID 119203801
1-N',9-N'-bis[2-(4-methoxyphenoxy)acetyl]nonanedihydrazide
CID 3303798
5-[2-[2-(4-methoxyphenoxy)acetyl]hydrazinyl]-5-oxopentanoic acid
CID 4949711
4-(6-aminohexanoylamino)-4-(2-carboxyethyl)heptanedioic acid
CID 146233912
6-(4-methoxyanilino)-6-oxohexanoic acid
CID 19422065
N-ethyl-4-(4-methoxyphenoxy)butanamide
CID 21173657
4-[2-(4-methoxyphenoxy)ethylcarbamoylamino]butanoic acid
CID 28511511
N-(2-amino-2-methylpropyl)-4-(4-methoxyphenoxy)butanamide
CID 119625857

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-4-[6-(4-methoxyphenoxy)hexanoylamino]heptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-[6-(4-methoxyphenoxy)hexanoylamino]heptanedioic acid (CID 101425925) is 4-(2-carboxyethyl)-4-[6-(4-methoxyphenoxy)hexanoylamino]heptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-[6-(4-methoxyphenoxy)hexanoylamino]heptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-[6-(4-methoxyphenoxy)hexanoylamino]heptanedioic acid is COc1ccc(OCCCCCC(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)cc1.
What is the InChIKey of 4-(2-carboxyethyl)-4-[6-(4-methoxyphenoxy)hexanoylamino]heptanedioic acid?
The InChIKey is VCFANIVFWLGHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO9/c1-32-17-6-8-18(9-7-17)33-16-4-2-3-5-19(25)24-23(13-10-20(26)27,14-11-21(28)29)15-12-22(30)31/h6-9H,2-5,10-16H2,1H3,(H,24,25)(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 4-(2-carboxyethyl)-4-[6-(4-methoxyphenoxy)hexanoylamino]heptanedioic acid?
4-(2-carboxyethyl)-4-[6-(4-methoxyphenoxy)hexanoylamino]heptanedioic acid has a molecular weight of 467.52 g/mol, XLogP of 3.08, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-[6-(4-methoxyphenoxy)hexanoylamino]heptanedioic acid is sourced from PubChem (CID 101425925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).