2-formamido-3-(4-pyrrol-1-ylphenyl)propanoic acid

C14H14N2O3 — CID 23458844

IUPAC2-formamido-3-(4-pyrrol-1-ylphenyl)propanoic acid
SMILESO=CNC(Cc1ccc(-n2cccc2)cc1)C(=O)O
InChIInChI=1S/C14H14N2O3/c17-10-15-13(14(18)19)9-11-3-5-12(6-4-11)16-7-1-2-8-16/h1-8,10,13H,9H2,(H,15,17)(H,18,19)
InChIKeySHALSRZBVRMSIE-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.22
Rot. Bonds6

About 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoic acid

2-formamido-3-(4-pyrrol-1-ylphenyl)propanoic acid (PubChem CID 23458844) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-formamido-3-(4-pyrrol-1-ylphenyl)propanoic acid
PubChem CID23458844
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name2-formamido-3-(4-pyrrol-1-ylphenyl)propanoic acid
SMILESO=CNC(Cc1ccc(-n2cccc2)cc1)C(=O)O
InChIInChI=1S/C14H14N2O3/c17-10-15-13(14(18)19)9-11-3-5-12(6-4-11)16-7-1-2-8-16/h1-8,10,13H,9H2,(H,15,17)(H,18,19)
InChIKeySHALSRZBVRMSIE-UHFFFAOYSA-N
XLogP1.22
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoate
CID 13021406
2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid
CID 82512928
2-formamido-3-phenylpropanoic acid;pyrazine
CID 174670017
3-(1-ethylpyrrol-3-yl)-2-formamidopropanoic acid
CID 66399894
2-formamido-3-(1-propylpyrrol-3-yl)propanoic acid
CID 66399895
methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate
CID 45357069
2-(9H-fluorene-9-carbonyloxymethylamino)-3-(4-pyrrol-1-ylphenyl)propanoic acid
CID 45357261
N-cyclohexylcyclohexanamine;(2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid
CID 71352551
2-formamido-N-methyl-3-phenylpropanamide
CID 14245854
methyl 2-formamido-3-phenylpropanoate
CID 595529
(2S)-2-(ethenylamino)-3-phenylpropanoic acid;hydrobromide
CID 67919740
(2R)-2-formamido-N,3-diphenylpropanamide
CID 167282540

Frequently Asked Questions

What is the IUPAC name of 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoic acid?
The IUPAC name of 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoic acid (CID 23458844) is 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoic acid.
What is the SMILES notation for 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoic acid?
The canonical SMILES for 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoic acid is O=CNC(Cc1ccc(-n2cccc2)cc1)C(=O)O.
What is the InChIKey of 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoic acid?
The InChIKey is SHALSRZBVRMSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c17-10-15-13(14(18)19)9-11-3-5-12(6-4-11)16-7-1-2-8-16/h1-8,10,13H,9H2,(H,15,17)(H,18,19).
What are the key properties of 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoic acid?
2-formamido-3-(4-pyrrol-1-ylphenyl)propanoic acid has a molecular weight of 258.28 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoic acid is sourced from PubChem (CID 23458844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).