5-(3-propoxypropanoylamino)benzene-1,3-dicarboxylic acid

C14H17NO6 — CID 62715097

IUPAC5-(3-propoxypropanoylamino)benzene-1,3-dicarboxylic acid
SMILESCCCOCCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C14H17NO6/c1-2-4-21-5-3-12(16)15-11-7-9(13(17)18)6-10(8-11)14(19)20/h6-8H,2-5H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyCSZUCGKWFDQVPL-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.84
Rot. Bonds8

About 5-(3-propoxypropanoylamino)benzene-1,3-dicarboxylic acid

5-(3-propoxypropanoylamino)benzene-1,3-dicarboxylic acid (PubChem CID 62715097) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 5-(3-propoxypropanoylamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(3-propoxypropanoylamino)benzene-1,3-dicarboxylic acid
PubChem CID62715097
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name5-(3-propoxypropanoylamino)benzene-1,3-dicarboxylic acid
SMILESCCCOCCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C14H17NO6/c1-2-4-21-5-3-12(16)15-11-7-9(13(17)18)6-10(8-11)14(19)20/h6-8H,2-5H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyCSZUCGKWFDQVPL-UHFFFAOYSA-N
XLogP1.84
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(dodecanoylamino)benzene-1,3-dicarboxylic acid
CID 2832516
3-(3-ethoxypropanoylamino)benzoic acid
CID 55023446
4-(3-propoxypropanoylamino)pyridine-2-carboxylic acid
CID 63651324
2-bromo-5-(3-propoxypropanoylamino)benzoic acid
CID 113281067
3,5-bis(tridecanoylamino)benzoic acid
CID 142485960
3,5-bis(dodecanoylamino)benzoic acid
CID 3575091
N-(3-amino-5-fluorophenyl)-3-propoxypropanamide
CID 107334000
N-(4-bromophenyl)-3-propoxypropanamide
CID 55208743
N-(3-amino-4-ethylphenyl)-3-propoxypropanamide
CID 62688579
3-methyl-5-(3-propoxypropanoylamino)thiophene-2-carboxylic acid
CID 62686419
N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-3-propoxypropanamide
CID 65483564
dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate
CID 3567810

Frequently Asked Questions

What is the IUPAC name of 5-(3-propoxypropanoylamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(3-propoxypropanoylamino)benzene-1,3-dicarboxylic acid (CID 62715097) is 5-(3-propoxypropanoylamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(3-propoxypropanoylamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(3-propoxypropanoylamino)benzene-1,3-dicarboxylic acid is CCCOCCC(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-(3-propoxypropanoylamino)benzene-1,3-dicarboxylic acid?
The InChIKey is CSZUCGKWFDQVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-2-4-21-5-3-12(16)15-11-7-9(13(17)18)6-10(8-11)14(19)20/h6-8H,2-5H2,1H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 5-(3-propoxypropanoylamino)benzene-1,3-dicarboxylic acid?
5-(3-propoxypropanoylamino)benzene-1,3-dicarboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-propoxypropanoylamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 62715097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).