4-[formyl(phenoxycarbonyl)amino]butanoic acid

C12H13NO5 — CID 101093756

IUPAC4-[formyl(phenoxycarbonyl)amino]butanoic acid
SMILESO=CN(CCCC(=O)O)C(=O)Oc1ccccc1
InChIInChI=1S/C12H13NO5/c14-9-13(8-4-7-11(15)16)12(17)18-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,15,16)
InChIKeyCRDYMDUEGHEFRS-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.51
Rot. Bonds6

About 4-[formyl(phenoxycarbonyl)amino]butanoic acid

4-[formyl(phenoxycarbonyl)amino]butanoic acid (PubChem CID 101093756) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 4-[formyl(phenoxycarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[formyl(phenoxycarbonyl)amino]butanoic acid
PubChem CID101093756
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name4-[formyl(phenoxycarbonyl)amino]butanoic acid
SMILESO=CN(CCCC(=O)O)C(=O)Oc1ccccc1
InChIInChI=1S/C12H13NO5/c14-9-13(8-4-7-11(15)16)12(17)18-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,15,16)
InChIKeyCRDYMDUEGHEFRS-UHFFFAOYSA-N
XLogP1.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[formyl(phenoxycarbonyl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[formyl(phenoxycarbonyl)amino]butanoic acid?
The IUPAC name of 4-[formyl(phenoxycarbonyl)amino]butanoic acid (CID 101093756) is 4-[formyl(phenoxycarbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[formyl(phenoxycarbonyl)amino]butanoic acid?
The canonical SMILES for 4-[formyl(phenoxycarbonyl)amino]butanoic acid is O=CN(CCCC(=O)O)C(=O)Oc1ccccc1.
What is the InChIKey of 4-[formyl(phenoxycarbonyl)amino]butanoic acid?
The InChIKey is CRDYMDUEGHEFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-9-13(8-4-7-11(15)16)12(17)18-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,15,16).
What are the key properties of 4-[formyl(phenoxycarbonyl)amino]butanoic acid?
4-[formyl(phenoxycarbonyl)amino]butanoic acid has a molecular weight of 251.24 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[formyl(phenoxycarbonyl)amino]butanoic acid is sourced from PubChem (CID 101093756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).