2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]propanedioic acid

C16H16N2O5 — CID 140976820

IUPAC2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]propanedioic acid
SMILESO=C(CCc1ccc(-n2cccc2)cc1)NC(C(=O)O)C(=O)O
InChIInChI=1S/C16H16N2O5/c19-13(17-14(15(20)21)16(22)23)8-5-11-3-6-12(7-4-11)18-9-1-2-10-18/h1-4,6-7,9-10,14H,5,8H2,(H,17,19)(H,20,21)(H,22,23)
InChIKeyOXOQNUKCKBEBRS-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.06
Rot. Bonds7

About 2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]propanedioic acid

2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]propanedioic acid (PubChem CID 140976820) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]propanedioic acid.

Molecular Properties

Compound Name2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]propanedioic acid
PubChem CID140976820
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]propanedioic acid
SMILESO=C(CCc1ccc(-n2cccc2)cc1)NC(C(=O)O)C(=O)O
InChIInChI=1S/C16H16N2O5/c19-13(17-14(15(20)21)16(22)23)8-5-11-3-6-12(7-4-11)18-9-1-2-10-18/h1-4,6-7,9-10,14H,5,8H2,(H,17,19)(H,20,21)(H,22,23)
InChIKeyOXOQNUKCKBEBRS-UHFFFAOYSA-N
XLogP1.06
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71075673
N-methyl-2-(4-pyrrol-1-ylphenyl)acetamide
CID 47172440
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-pyrrol-1-ylbenzamide
CID 108542293
2-formamido-3-(4-pyrrol-1-ylphenyl)propanoic acid
CID 23458844
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[4-(1,2,4-triazol-4-yl)phenyl]propanamide
CID 91639924
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389
CID 131882838
CID 131882838
2-(4-pyrrol-1-ylphenyl)ethane-1,1,1-tricarboxylic acid
CID 123438269
N-propan-2-yl-3-(4-pyrrolidin-1-ylphenyl)propanamide
CID 110647246
4-oxo-4-(4-pyrrol-1-ylanilino)butanoic acid
CID 110471076
2-(4-pyrrol-1-ylphenyl)acetamide
CID 47168980
N-[1-(4-pyrrol-1-ylphenyl)ethyl]propanamide
CID 45153639

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]propanedioic acid?
The IUPAC name of 2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]propanedioic acid (CID 140976820) is 2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]propanedioic acid.
What is the SMILES notation for 2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]propanedioic acid?
The canonical SMILES for 2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]propanedioic acid is O=C(CCc1ccc(-n2cccc2)cc1)NC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]propanedioic acid?
The InChIKey is OXOQNUKCKBEBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c19-13(17-14(15(20)21)16(22)23)8-5-11-3-6-12(7-4-11)18-9-1-2-10-18/h1-4,6-7,9-10,14H,5,8H2,(H,17,19)(H,20,21)(H,22,23).
What are the key properties of 2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]propanedioic acid?
2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]propanedioic acid has a molecular weight of 316.31 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]propanedioic acid is sourced from PubChem (CID 140976820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).