3-[(5-formylfuran-2-carbonyl)amino]propanoic acid

C9H9NO5 — CID 87419090

IUPAC3-[(5-formylfuran-2-carbonyl)amino]propanoic acid
SMILESO=Cc1ccc(C(=O)NCCC(=O)O)o1
InChIInChI=1S/C9H9NO5/c11-5-6-1-2-7(15-6)9(14)10-4-3-8(12)13/h1-2,5H,3-4H2,(H,10,14)(H,12,13)
InChIKeyOWUOVLNDQACLBB-UHFFFAOYSA-N
MW211.17 g/mol
LogP0.30
Rot. Bonds5

About 3-[(5-formylfuran-2-carbonyl)amino]propanoic acid

3-[(5-formylfuran-2-carbonyl)amino]propanoic acid (PubChem CID 87419090) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is 3-[(5-formylfuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-formylfuran-2-carbonyl)amino]propanoic acid
PubChem CID87419090
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name3-[(5-formylfuran-2-carbonyl)amino]propanoic acid
SMILESO=Cc1ccc(C(=O)NCCC(=O)O)o1
InChIInChI=1S/C9H9NO5/c11-5-6-1-2-7(15-6)9(14)10-4-3-8(12)13/h1-2,5H,3-4H2,(H,10,14)(H,12,13)
InChIKeyOWUOVLNDQACLBB-UHFFFAOYSA-N
XLogP0.30
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-formylfuran-2-carboxylate
CID 7020643
3-[[5-(phenoxymethyl)furan-2-carbonyl]amino]propanoic acid
CID 126200596
3-(furan-2-carbonylamino)propanoic acid
CID 762504
6-[(5-methylfuran-2-carbonyl)amino]hexanoic acid
CID 28776987
3-[(5-piperidin-1-ylsulfonylfuran-2-carbonyl)amino]propanoic acid
CID 75417895
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
6-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]hexanoic acid
CID 119219853
2-[2-[(5-chlorofuran-2-carbonyl)amino]ethoxy]acetic acid
CID 79468837
CID 163547306
CID 163547306
N-(3-amino-3-sulfanylidenepropyl)-5-bromofuran-2-carboxamide
CID 62665925
3-[[4-[[deuteriomethyl(methyl)amino]methyl]benzoyl]amino]propanoic acid
CID 59032279
5-chloro-N-[2-(ethylamino)ethyl]furan-2-carboxamide;hydrochloride
CID 119508521

Frequently Asked Questions

What is the IUPAC name of 3-[(5-formylfuran-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(5-formylfuran-2-carbonyl)amino]propanoic acid (CID 87419090) is 3-[(5-formylfuran-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(5-formylfuran-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(5-formylfuran-2-carbonyl)amino]propanoic acid is O=Cc1ccc(C(=O)NCCC(=O)O)o1.
What is the InChIKey of 3-[(5-formylfuran-2-carbonyl)amino]propanoic acid?
The InChIKey is OWUOVLNDQACLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c11-5-6-1-2-7(15-6)9(14)10-4-3-8(12)13/h1-2,5H,3-4H2,(H,10,14)(H,12,13).
What are the key properties of 3-[(5-formylfuran-2-carbonyl)amino]propanoic acid?
3-[(5-formylfuran-2-carbonyl)amino]propanoic acid has a molecular weight of 211.17 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-formylfuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 87419090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).