3-[2-[[3-[[2-(3-carboxyphenoxy)acetyl]amino]-2-(dimethylamino)propyl]amino]-2-oxoethoxy]benzoic acid

C23H27N3O8 — CID 69068651

IUPAC3-[2-[[3-[[2-(3-carboxyphenoxy)acetyl]amino]-2-(dimethylamino)propyl]amino]-2-oxoethoxy]benzoic acid
SMILESCN(C)C(CNC(=O)COc1cccc(C(=O)O)c1)CNC(=O)COc1cccc(C(=O)O)c1
InChIInChI=1S/C23H27N3O8/c1-26(2)17(11-24-20(27)13-33-18-7-3-5-15(9-18)22(29)30)12-25-21(28)14-34-19-8-4-6-16(10-19)23(31)32/h3-10,17H,11-14H2,1-2H3,(H,24,27)(H,25,28)(H,29,30)(H,31,32)
InChIKeyAUEDQJQXCHTMNK-UHFFFAOYSA-N
MW473.48 g/mol
LogP0.70
Rot. Bonds13

About 3-[2-[[3-[[2-(3-carboxyphenoxy)acetyl]amino]-2-(dimethylamino)propyl]amino]-2-oxoethoxy]benzoic acid

3-[2-[[3-[[2-(3-carboxyphenoxy)acetyl]amino]-2-(dimethylamino)propyl]amino]-2-oxoethoxy]benzoic acid (PubChem CID 69068651) has the molecular formula C23H27N3O8 and a molecular weight of 473.48 g/mol. Its IUPAC name is 3-[2-[[3-[[2-(3-carboxyphenoxy)acetyl]amino]-2-(dimethylamino)propyl]amino]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[[3-[[2-(3-carboxyphenoxy)acetyl]amino]-2-(dimethylamino)propyl]amino]-2-oxoethoxy]benzoic acid
PubChem CID69068651
Molecular FormulaC23H27N3O8
Molecular Weight473.48 g/mol
Exact Mass473.18
IUPAC Name3-[2-[[3-[[2-(3-carboxyphenoxy)acetyl]amino]-2-(dimethylamino)propyl]amino]-2-oxoethoxy]benzoic acid
SMILESCN(C)C(CNC(=O)COc1cccc(C(=O)O)c1)CNC(=O)COc1cccc(C(=O)O)c1
InChIInChI=1S/C23H27N3O8/c1-26(2)17(11-24-20(27)13-33-18-7-3-5-15(9-18)22(29)30)12-25-21(28)14-34-19-8-4-6-16(10-19)23(31)32/h3-10,17H,11-14H2,1-2H3,(H,24,27)(H,25,28)(H,29,30)(H,31,32)
InChIKeyAUEDQJQXCHTMNK-UHFFFAOYSA-N
XLogP0.70
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[[2-[[[2-(3-carboxyphenoxy)acetyl]amino]methyl]-3-(dimethylamino)propyl]amino]-2-oxoethoxy]benzoic acid
CID 69072835
3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid
CID 43214258
3-[2-(dimethylamino)-2-oxoethoxy]benzoic acid
CID 16769869
3-[2-(3-methylbutan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 43214257
3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethoxy]benzoic acid
CID 43214917
3-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoic acid
CID 43214241
3-[2-(carbamoylamino)-2-oxoethoxy]benzoic acid
CID 16784050
3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethoxy]benzoic acid
CID 45396627
2-(3-aminophenoxy)-N-[2-(dimethylamino)propyl]acetamide
CID 61140673
2-(3-acetylphenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120828020
3-[2-(2-methylanilino)-2-oxoethoxy]benzoic acid
CID 3420785
3-(2-amino-2-oxoethoxy)benzoic acid
CID 961591

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-[[2-(3-carboxyphenoxy)acetyl]amino]-2-(dimethylamino)propyl]amino]-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-[2-[[3-[[2-(3-carboxyphenoxy)acetyl]amino]-2-(dimethylamino)propyl]amino]-2-oxoethoxy]benzoic acid (CID 69068651) is 3-[2-[[3-[[2-(3-carboxyphenoxy)acetyl]amino]-2-(dimethylamino)propyl]amino]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[[3-[[2-(3-carboxyphenoxy)acetyl]amino]-2-(dimethylamino)propyl]amino]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-[2-[[3-[[2-(3-carboxyphenoxy)acetyl]amino]-2-(dimethylamino)propyl]amino]-2-oxoethoxy]benzoic acid is CN(C)C(CNC(=O)COc1cccc(C(=O)O)c1)CNC(=O)COc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[[3-[[2-(3-carboxyphenoxy)acetyl]amino]-2-(dimethylamino)propyl]amino]-2-oxoethoxy]benzoic acid?
The InChIKey is AUEDQJQXCHTMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O8/c1-26(2)17(11-24-20(27)13-33-18-7-3-5-15(9-18)22(29)30)12-25-21(28)14-34-19-8-4-6-16(10-19)23(31)32/h3-10,17H,11-14H2,1-2H3,(H,24,27)(H,25,28)(H,29,30)(H,31,32).
What are the key properties of 3-[2-[[3-[[2-(3-carboxyphenoxy)acetyl]amino]-2-(dimethylamino)propyl]amino]-2-oxoethoxy]benzoic acid?
3-[2-[[3-[[2-(3-carboxyphenoxy)acetyl]amino]-2-(dimethylamino)propyl]amino]-2-oxoethoxy]benzoic acid has a molecular weight of 473.48 g/mol, XLogP of 0.70, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-[[2-(3-carboxyphenoxy)acetyl]amino]-2-(dimethylamino)propyl]amino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 69068651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).