3,4-bis(3-carboxylatopropanoylamino)benzoate

C15H13N2O8-3 — CID 2200367

IUPAC3,4-bis(3-carboxylatopropanoylamino)benzoate
SMILESO=C([O-])CCC(=O)Nc1ccc(C(=O)[O-])cc1NC(=O)CCC(=O)[O-]
InChIInChI=1S/C15H16N2O8/c18-11(3-5-13(20)21)16-9-2-1-8(15(24)25)7-10(9)17-12(19)4-6-14(22)23/h1-2,7H,3-6H2,(H,16,18)(H,17,19)(H,20,21)(H,22,23)(H,24,25)/p-3
InChIKeyDJBPHOJYYGTFOD-UHFFFAOYSA-K
MW349.28 g/mol
LogP-3.01
Rot. Bonds9

About 3,4-bis(3-carboxylatopropanoylamino)benzoate

3,4-bis(3-carboxylatopropanoylamino)benzoate (PubChem CID 2200367) has the molecular formula C15H13N2O8-3 and a molecular weight of 349.28 g/mol. Its IUPAC name is 3,4-bis(3-carboxylatopropanoylamino)benzoate.

Molecular Properties

Compound Name3,4-bis(3-carboxylatopropanoylamino)benzoate
PubChem CID2200367
Molecular FormulaC15H13N2O8-3
Molecular Weight349.28 g/mol
Exact Mass349.07
IUPAC Name3,4-bis(3-carboxylatopropanoylamino)benzoate
SMILESO=C([O-])CCC(=O)Nc1ccc(C(=O)[O-])cc1NC(=O)CCC(=O)[O-]
InChIInChI=1S/C15H16N2O8/c18-11(3-5-13(20)21)16-9-2-1-8(15(24)25)7-10(9)17-12(19)4-6-14(22)23/h1-2,7H,3-6H2,(H,16,18)(H,17,19)(H,20,21)(H,22,23)(H,24,25)/p-3
InChIKeyDJBPHOJYYGTFOD-UHFFFAOYSA-K
XLogP-3.01
TPSA178.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 5-3.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3,4-bis(3-phenylpropanoylamino)benzoate
CID 6980736
3,4-bis(3-cyclohexylpropanoylamino)benzoate
CID 7309256
4-(3-carboxylatopropanoylamino)benzoate
CID 4170871
3,4-diacetamidobenzoate
CID 6922666
5-bromo-2-(3-carboxylatopropanoylamino)benzoate
CID 7039982
3,4-bis[(2-phenoxyacetyl)amino]benzoate
CID 3511141
3,4-bis(2-methylpropanoylamino)benzoate
CID 6949578
4-oxo-4-[2-[[4-(trifluoromethyl)benzoyl]amino]anilino]butanoate
CID 2192276
4-methyl-3-(propanoylamino)benzoate
CID 4745923
4-(2-bromoanilino)-4-oxobutanoate
CID 6935665
2-(butanoylamino)-5-[4-(butanoylamino)-3-carboxylatophenyl]benzoate
CID 6982576
methyl 3,4-bis(tetradecanoylamino)benzoate
CID 154194346

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3-carboxylatopropanoylamino)benzoate?
The IUPAC name of 3,4-bis(3-carboxylatopropanoylamino)benzoate (CID 2200367) is 3,4-bis(3-carboxylatopropanoylamino)benzoate.
What is the SMILES notation for 3,4-bis(3-carboxylatopropanoylamino)benzoate?
The canonical SMILES for 3,4-bis(3-carboxylatopropanoylamino)benzoate is O=C([O-])CCC(=O)Nc1ccc(C(=O)[O-])cc1NC(=O)CCC(=O)[O-].
What is the InChIKey of 3,4-bis(3-carboxylatopropanoylamino)benzoate?
The InChIKey is DJBPHOJYYGTFOD-UHFFFAOYSA-K. The full InChI is InChI=1S/C15H16N2O8/c18-11(3-5-13(20)21)16-9-2-1-8(15(24)25)7-10(9)17-12(19)4-6-14(22)23/h1-2,7H,3-6H2,(H,16,18)(H,17,19)(H,20,21)(H,22,23)(H,24,25)/p-3.
What are the key properties of 3,4-bis(3-carboxylatopropanoylamino)benzoate?
3,4-bis(3-carboxylatopropanoylamino)benzoate has a molecular weight of 349.28 g/mol, XLogP of -3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3-carboxylatopropanoylamino)benzoate is sourced from PubChem (CID 2200367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).