2-methyl-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]-3-phenylpropanoic acid

C16H18N2O3 — CID 119219025

IUPAC2-methyl-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESCc1c[nH]cc1C(=O)NC(c1ccccc1)C(C)C(=O)O
InChIInChI=1S/C16H18N2O3/c1-10-8-17-9-13(10)15(19)18-14(11(2)16(20)21)12-6-4-3-5-7-12/h3-9,11,14,17H,1-2H3,(H,18,19)(H,20,21)
InChIKeyTZLDVQCGQBLOIF-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.51
Rot. Bonds5

About 2-methyl-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]-3-phenylpropanoic acid

2-methyl-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 119219025) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-methyl-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID119219025
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-methyl-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]-3-phenylpropanoic acid
SMILESCc1c[nH]cc1C(=O)NC(c1ccccc1)C(C)C(=O)O
InChIInChI=1S/C16H18N2O3/c1-10-8-17-9-13(10)15(19)18-14(11(2)16(20)21)12-6-4-3-5-7-12/h3-9,11,14,17H,1-2H3,(H,18,19)(H,20,21)
InChIKeyTZLDVQCGQBLOIF-UHFFFAOYSA-N
XLogP2.51
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
CID 119219015
3-[(2-chloro-3-fluorobenzoyl)amino]-2-methyl-3-phenylpropanoic acid
CID 75513392
2-methyl-3-phenyl-3-(2-phenylpropanoylamino)propanoic acid
CID 120686881
3-[(3-ethylthiophene-2-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
CID 119219102
2-methyl-3-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119218736
2-methyl-3-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]-3-phenylpropanoic acid
CID 119219168
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
(2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 99849385
3-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
CID 120522203
3-[[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carbonyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119218690
ethane;2-hydroxy-N-[(2S)-2-[(2-hydroxybenzoyl)amino]-1,2-diphenylethyl]benzamide
CID 90876607
3-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119218999

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-methyl-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]-3-phenylpropanoic acid (CID 119219025) is 2-methyl-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-methyl-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-methyl-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]-3-phenylpropanoic acid is Cc1c[nH]cc1C(=O)NC(c1ccccc1)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is TZLDVQCGQBLOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-8-17-9-13(10)15(19)18-14(11(2)16(20)21)12-6-4-3-5-7-12/h3-9,11,14,17H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]-3-phenylpropanoic acid?
2-methyl-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119219025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).