5-[[2,6-dimethoxy-4-[5-(methylamino)-5-oxopentoxy]phenyl]methylamino]-5-oxopentanoic acid

C20H30N2O7 — CID 90393911

IUPAC5-[[2,6-dimethoxy-4-[5-(methylamino)-5-oxopentoxy]phenyl]methylamino]-5-oxopentanoic acid
SMILESCNC(=O)CCCCOc1cc(OC)c(CNC(=O)CCCC(=O)O)c(OC)c1
InChIInChI=1S/C20H30N2O7/c1-21-18(23)7-4-5-10-29-14-11-16(27-2)15(17(12-14)28-3)13-22-19(24)8-6-9-20(25)26/h11-12H,4-10,13H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyIWTULOUKJPKCBA-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.87
Rot. Bonds14

About 5-[[2,6-dimethoxy-4-[5-(methylamino)-5-oxopentoxy]phenyl]methylamino]-5-oxopentanoic acid

5-[[2,6-dimethoxy-4-[5-(methylamino)-5-oxopentoxy]phenyl]methylamino]-5-oxopentanoic acid (PubChem CID 90393911) has the molecular formula C20H30N2O7 and a molecular weight of 410.47 g/mol. Its IUPAC name is 5-[[2,6-dimethoxy-4-[5-(methylamino)-5-oxopentoxy]phenyl]methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[2,6-dimethoxy-4-[5-(methylamino)-5-oxopentoxy]phenyl]methylamino]-5-oxopentanoic acid
PubChem CID90393911
Molecular FormulaC20H30N2O7
Molecular Weight410.47 g/mol
Exact Mass410.21
IUPAC Name5-[[2,6-dimethoxy-4-[5-(methylamino)-5-oxopentoxy]phenyl]methylamino]-5-oxopentanoic acid
SMILESCNC(=O)CCCCOc1cc(OC)c(CNC(=O)CCCC(=O)O)c(OC)c1
InChIInChI=1S/C20H30N2O7/c1-21-18(23)7-4-5-10-29-14-11-16(27-2)15(17(12-14)28-3)13-22-19(24)8-6-9-20(25)26/h11-12H,4-10,13H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyIWTULOUKJPKCBA-UHFFFAOYSA-N
XLogP1.87
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(aminomethyl)-3,5-dimethoxyphenoxy]butanoic acid
CID 68627883
4-(3,4,5-trimethoxyphenoxy)butanoic acid
CID 11219431
5-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 63363165
4-[3-methoxy-5-methyl-4-[[methyl(phosphanyloxy)amino]methyl]phenoxy]-N-methylbutanamide
CID 20680981
6-(methylamino)-6-oxohexanoic acid;pentanedioic acid
CID 175448112
3-amino-N-[(2,4,6-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119295082
5-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3,5-dimethoxyphenoxy]-N-[(4-methylphenyl)methyl]pentanamide;phosphane
CID 161107840
5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid
CID 94696058
5-[(6-bromo-2-methoxynaphthalen-1-yl)methylamino]-5-oxopentanoic acid
CID 3484079
4-(3,5-dimethoxyphenoxy)butanoic acid
CID 43351586
9H-fluoren-9-ylmethyl N-[2-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methylamino]-2-oxoethyl]carbamate
CID 90005027
6-[4-(hydroxymethyl)-3-methoxyphenoxy]hexanoic acid
CID 67259239

Frequently Asked Questions

What is the IUPAC name of 5-[[2,6-dimethoxy-4-[5-(methylamino)-5-oxopentoxy]phenyl]methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[[2,6-dimethoxy-4-[5-(methylamino)-5-oxopentoxy]phenyl]methylamino]-5-oxopentanoic acid (CID 90393911) is 5-[[2,6-dimethoxy-4-[5-(methylamino)-5-oxopentoxy]phenyl]methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[2,6-dimethoxy-4-[5-(methylamino)-5-oxopentoxy]phenyl]methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[2,6-dimethoxy-4-[5-(methylamino)-5-oxopentoxy]phenyl]methylamino]-5-oxopentanoic acid is CNC(=O)CCCCOc1cc(OC)c(CNC(=O)CCCC(=O)O)c(OC)c1.
What is the InChIKey of 5-[[2,6-dimethoxy-4-[5-(methylamino)-5-oxopentoxy]phenyl]methylamino]-5-oxopentanoic acid?
The InChIKey is IWTULOUKJPKCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O7/c1-21-18(23)7-4-5-10-29-14-11-16(27-2)15(17(12-14)28-3)13-22-19(24)8-6-9-20(25)26/h11-12H,4-10,13H2,1-3H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 5-[[2,6-dimethoxy-4-[5-(methylamino)-5-oxopentoxy]phenyl]methylamino]-5-oxopentanoic acid?
5-[[2,6-dimethoxy-4-[5-(methylamino)-5-oxopentoxy]phenyl]methylamino]-5-oxopentanoic acid has a molecular weight of 410.47 g/mol, XLogP of 1.87, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,6-dimethoxy-4-[5-(methylamino)-5-oxopentoxy]phenyl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 90393911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).