4-[(3-carboxypropanoylamino)methyl]benzoic acid

C12H13NO5 — CID 746513

IUPAC4-[(3-carboxypropanoylamino)methyl]benzoic acid
SMILESO=C(O)CCC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13NO5/c14-10(5-6-11(15)16)13-7-8-1-3-9(4-2-8)12(17)18/h1-4H,5-7H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyUXPYVXQKXHHPSL-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.87
Rot. Bonds6

About 4-[(3-carboxypropanoylamino)methyl]benzoic acid

4-[(3-carboxypropanoylamino)methyl]benzoic acid (PubChem CID 746513) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 4-[(3-carboxypropanoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-carboxypropanoylamino)methyl]benzoic acid
PubChem CID746513
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name4-[(3-carboxypropanoylamino)methyl]benzoic acid
SMILESO=C(O)CCC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13NO5/c14-10(5-6-11(15)16)13-7-8-1-3-9(4-2-8)12(17)18/h1-4H,5-7H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyUXPYVXQKXHHPSL-UHFFFAOYSA-N
XLogP0.87
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-carboxypropanoylamino)methyl]benzoic acid?
The IUPAC name of 4-[(3-carboxypropanoylamino)methyl]benzoic acid (CID 746513) is 4-[(3-carboxypropanoylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-carboxypropanoylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(3-carboxypropanoylamino)methyl]benzoic acid is O=C(O)CCC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-carboxypropanoylamino)methyl]benzoic acid?
The InChIKey is UXPYVXQKXHHPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-10(5-6-11(15)16)13-7-8-1-3-9(4-2-8)12(17)18/h1-4H,5-7H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 4-[(3-carboxypropanoylamino)methyl]benzoic acid?
4-[(3-carboxypropanoylamino)methyl]benzoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carboxypropanoylamino)methyl]benzoic acid is sourced from PubChem (CID 746513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).