3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid

C17H18N2O3 — CID 24825506

IUPAC3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid
SMILESNC(=O)c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C17H18N2O3/c18-17(22)14-3-1-2-13(10-14)11-19-15-7-4-12(5-8-15)6-9-16(20)21/h1-5,7-8,10,19H,6,9,11H2,(H2,18,22)(H,20,21)
InChIKeyRMXSVJCVSKTXPT-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.41
Rot. Bonds7

About 3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid

3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid (PubChem CID 24825506) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid
PubChem CID24825506
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid
SMILESNC(=O)c1cccc(CNc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C17H18N2O3/c18-17(22)14-3-1-2-13(10-14)11-19-15-7-4-12(5-8-15)6-9-16(20)21/h1-5,7-8,10,19H,6,9,11H2,(H2,18,22)(H,20,21)
InChIKeyRMXSVJCVSKTXPT-UHFFFAOYSA-N
XLogP2.41
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid (CID 24825506) is 3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid is NC(=O)c1cccc(CNc2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid?
The InChIKey is RMXSVJCVSKTXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c18-17(22)14-3-1-2-13(10-14)11-19-15-7-4-12(5-8-15)6-9-16(20)21/h1-5,7-8,10,19H,6,9,11H2,(H2,18,22)(H,20,21).
What are the key properties of 3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid?
3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 24825506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).