2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanoic acid

C16H20N2O2 — CID 61499817

IUPAC2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanoic acid
SMILESCc1cc(CNC(C)C(=O)O)c(C)n1-c1ccccc1
InChIInChI=1S/C16H20N2O2/c1-11-9-14(10-17-12(2)16(19)20)13(3)18(11)15-7-5-4-6-8-15/h4-9,12,17H,10H2,1-3H3,(H,19,20)
InChIKeyYKHLKZJPELVUSA-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.66
Rot. Bonds5

About 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanoic acid

2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanoic acid (PubChem CID 61499817) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanoic acid
PubChem CID61499817
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanoic acid
SMILESCc1cc(CNC(C)C(=O)O)c(C)n1-c1ccccc1
InChIInChI=1S/C16H20N2O2/c1-11-9-14(10-17-12(2)16(19)20)13(3)18(11)15-7-5-4-6-8-15/h4-9,12,17H,10H2,1-3H3,(H,19,20)
InChIKeyYKHLKZJPELVUSA-UHFFFAOYSA-N
XLogP2.66
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethyl-1H-pyrrol-1-yl)-3-phenylpropanoic acid
CID 654761
(2R)-2-[[(2R)-3-carbazol-9-yl-2-hydroxypropyl]amino]propanoic acid
CID 1244472
(S)-2-(2-(2-methyl-1H-indol-1-yl)acetamido)propanoic acid
CID 49652194
N-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]alanine
CID 2964722
2-(3-(2-Methyl-indolyl))propionic acid
CID 17605196
3-{2-[(Phenethylamino)methyl]-1 h-pyrrol-1-yl}propionic acid
CID 129869892
2-(2-Methyl-5-phenyl-1h-pyrrol-1-yl)propionic acid
CID 129877200
2-[[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]methyl-methylamino]acetamide
CID 60208757
2-[[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]acetamide
CID 60208758
(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]amino]pentanoic acid
CID 68444709
4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(1-methylpyrrol-2-yl)phenyl]ethyl]amino]pentanoic acid
CID 68776477
1-benzyl-N-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methyl]piperidin-4-amine;oxalic acid
CID 16248933

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanoic acid?
The IUPAC name of 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanoic acid (CID 61499817) is 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanoic acid?
The canonical SMILES for 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanoic acid is Cc1cc(CNC(C)C(=O)O)c(C)n1-c1ccccc1.
What is the InChIKey of 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanoic acid?
The InChIKey is YKHLKZJPELVUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-9-14(10-17-12(2)16(19)20)13(3)18(11)15-7-5-4-6-8-15/h4-9,12,17H,10H2,1-3H3,(H,19,20).
What are the key properties of 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanoic acid?
2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanoic acid has a molecular weight of 272.35 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanoic acid is sourced from PubChem (CID 61499817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).