3-cyclopropyl-3-[(2,3-dihydroxybenzoyl)amino]propanoic acid

C13H15NO5 — CID 114343445

IUPAC3-cyclopropyl-3-[(2,3-dihydroxybenzoyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cccc(O)c1O)C1CC1
InChIInChI=1S/C13H15NO5/c15-10-3-1-2-8(12(10)18)13(19)14-9(6-11(16)17)7-4-5-7/h1-3,7,9,15,18H,4-6H2,(H,14,19)(H,16,17)
InChIKeyVFICERSUULAVOY-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.08
Rot. Bonds5

About 3-cyclopropyl-3-[(2,3-dihydroxybenzoyl)amino]propanoic acid

3-cyclopropyl-3-[(2,3-dihydroxybenzoyl)amino]propanoic acid (PubChem CID 114343445) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-cyclopropyl-3-[(2,3-dihydroxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[(2,3-dihydroxybenzoyl)amino]propanoic acid
PubChem CID114343445
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name3-cyclopropyl-3-[(2,3-dihydroxybenzoyl)amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cccc(O)c1O)C1CC1
InChIInChI=1S/C13H15NO5/c15-10-3-1-2-8(12(10)18)13(19)14-9(6-11(16)17)7-4-5-7/h1-3,7,9,15,18H,4-6H2,(H,14,19)(H,16,17)
InChIKeyVFICERSUULAVOY-UHFFFAOYSA-N
XLogP1.08
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[(2,3-dihydroxybenzoyl)amino]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[(2,3-dihydroxybenzoyl)amino]propanoic acid (CID 114343445) is 3-cyclopropyl-3-[(2,3-dihydroxybenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[(2,3-dihydroxybenzoyl)amino]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[(2,3-dihydroxybenzoyl)amino]propanoic acid is O=C(O)CC(NC(=O)c1cccc(O)c1O)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-[(2,3-dihydroxybenzoyl)amino]propanoic acid?
The InChIKey is VFICERSUULAVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c15-10-3-1-2-8(12(10)18)13(19)14-9(6-11(16)17)7-4-5-7/h1-3,7,9,15,18H,4-6H2,(H,14,19)(H,16,17).
What are the key properties of 3-cyclopropyl-3-[(2,3-dihydroxybenzoyl)amino]propanoic acid?
3-cyclopropyl-3-[(2,3-dihydroxybenzoyl)amino]propanoic acid has a molecular weight of 265.26 g/mol, XLogP of 1.08, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[(2,3-dihydroxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 114343445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).