4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid

C14H17NO5 — CID 82323288

IUPAC4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid
SMILESCCC(=O)N(CCC(=O)O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17NO5/c1-2-12(16)15(8-7-13(17)18)9-10-3-5-11(6-4-10)14(19)20/h3-6H,2,7-9H2,1H3,(H,17,18)(H,19,20)
InChIKeySLJZJEXOKAKAAU-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.60
Rot. Bonds7

About 4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid

4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid (PubChem CID 82323288) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid
PubChem CID82323288
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid
SMILESCCC(=O)N(CCC(=O)O)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17NO5/c1-2-12(16)15(8-7-13(17)18)9-10-3-5-11(6-4-10)14(19)20/h3-6H,2,7-9H2,1H3,(H,17,18)(H,19,20)
InChIKeySLJZJEXOKAKAAU-UHFFFAOYSA-N
XLogP1.60
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid (CID 82323288) is 4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid is CCC(=O)N(CCC(=O)O)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid?
The InChIKey is SLJZJEXOKAKAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-2-12(16)15(8-7-13(17)18)9-10-3-5-11(6-4-10)14(19)20/h3-6H,2,7-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid?
4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-carboxyethyl(propanoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 82323288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).