5-[[[4-(2-carboxyethyl)benzoyl]amino]methyl]furan-2-carboxylic acid

C16H15NO6 — CID 57162604

IUPAC5-[[[4-(2-carboxyethyl)benzoyl]amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)CCc1ccc(C(=O)NCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C16H15NO6/c18-14(19)8-3-10-1-4-11(5-2-10)15(20)17-9-12-6-7-13(23-12)16(21)22/h1-2,4-7H,3,8-9H2,(H,17,20)(H,18,19)(H,21,22)
InChIKeyVDGZIVHKMGNLOH-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.92
Rot. Bonds7

About 5-[[[4-(2-carboxyethyl)benzoyl]amino]methyl]furan-2-carboxylic acid

5-[[[4-(2-carboxyethyl)benzoyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 57162604) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 5-[[[4-(2-carboxyethyl)benzoyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[4-(2-carboxyethyl)benzoyl]amino]methyl]furan-2-carboxylic acid
PubChem CID57162604
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name5-[[[4-(2-carboxyethyl)benzoyl]amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)CCc1ccc(C(=O)NCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C16H15NO6/c18-14(19)8-3-10-1-4-11(5-2-10)15(20)17-9-12-6-7-13(23-12)16(21)22/h1-2,4-7H,3,8-9H2,(H,17,20)(H,18,19)(H,21,22)
InChIKeyVDGZIVHKMGNLOH-UHFFFAOYSA-N
XLogP1.92
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(3,4-dihydroxybenzoyl)amino]methyl]furan-2-carboxylic acid
CID 107728163
5-[[3-(4-ethylphenyl)propanoylamino]methyl]furan-2-carboxylic acid
CID 119246024
5-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]furan-2-carboxylic acid
CID 119245819
5-[[[4-(methylcarbamoyl)phenyl]methylamino]methyl]furan-2-carboxylic acid
CID 63316587
5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-2-carboxylic acid
CID 119245690
5-[[[3-(dimethylamino)benzoyl]amino]methyl]furan-2-carboxylic acid
CID 79993469
3-[4-(2-methoxyethylcarbamoyl)phenyl]propanoic acid
CID 28760119
5-[[3-[4-(trifluoromethoxy)phenyl]propanoylamino]methyl]furan-2-carboxylic acid
CID 119246153
5-[[[4-oxo-4-(propylamino)butanoyl]amino]methyl]furan-2-carboxylic acid
CID 119246000
5-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]furan-2-carboxylic acid
CID 119245822
5-[[(5-amino-2-bromobenzoyl)amino]methyl]furan-2-carboxylic acid
CID 115297434
5-[[[3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]benzoyl]amino]methyl]furan-2-carboxylic acid
CID 129466587

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-(2-carboxyethyl)benzoyl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[[4-(2-carboxyethyl)benzoyl]amino]methyl]furan-2-carboxylic acid (CID 57162604) is 5-[[[4-(2-carboxyethyl)benzoyl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[[4-(2-carboxyethyl)benzoyl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[[4-(2-carboxyethyl)benzoyl]amino]methyl]furan-2-carboxylic acid is O=C(O)CCc1ccc(C(=O)NCc2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[[[4-(2-carboxyethyl)benzoyl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is VDGZIVHKMGNLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c18-14(19)8-3-10-1-4-11(5-2-10)15(20)17-9-12-6-7-13(23-12)16(21)22/h1-2,4-7H,3,8-9H2,(H,17,20)(H,18,19)(H,21,22).
What are the key properties of 5-[[[4-(2-carboxyethyl)benzoyl]amino]methyl]furan-2-carboxylic acid?
5-[[[4-(2-carboxyethyl)benzoyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 317.30 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-(2-carboxyethyl)benzoyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 57162604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).