2-methyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid

C13H20N2O3 — CID 79792812

IUPAC2-methyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid
SMILESCCCn1cccc1C(=O)NC(C)(CC)C(=O)O
InChIInChI=1S/C13H20N2O3/c1-4-8-15-9-6-7-10(15)11(16)14-13(3,5-2)12(17)18/h6-7,9H,4-5,8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyJZQMJDCJSNBPDZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.88
Rot. Bonds6

About 2-methyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid

2-methyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid (PubChem CID 79792812) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-methyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid
PubChem CID79792812
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-methyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid
SMILESCCCn1cccc1C(=O)NC(C)(CC)C(=O)O
InChIInChI=1S/C13H20N2O3/c1-4-8-15-9-6-7-10(15)11(16)14-13(3,5-2)12(17)18/h6-7,9H,4-5,8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyJZQMJDCJSNBPDZ-UHFFFAOYSA-N
XLogP1.88
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1-propylpyrrole-2-carboxamide
CID 114010730
N-[3-(hydroxymethyl)pentan-3-yl]-1-propylpyrrole-2-carboxamide
CID 62520316
2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
CID 79792804
N-(3-hydroxy-2,2-dimethylpropyl)-1-propylpyrrole-2-carboxamide
CID 113294516
N-(2,3-dihydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 66176682
2-methoxy-3-[(1-propylpyrrole-2-carbonyl)amino]propanoic acid
CID 106108154
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-1-propylpyrrole-2-carboxamide
CID 107863497
(2R)-4-methylsulfanyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 104906339
N-(4-bromophenyl)-1-propylpyrrole-2-carboxamide
CID 43639066
N-[(2-hydroxyphenyl)methyl]-1-propylpyrrole-2-carboxamide
CID 114332469
3-[[(1-propylpyrrole-2-carbonyl)amino]methyl]benzoic acid
CID 60893878
1-[[(1-propylpyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449375

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid?
The IUPAC name of 2-methyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid (CID 79792812) is 2-methyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid is CCCn1cccc1C(=O)NC(C)(CC)C(=O)O.
What is the InChIKey of 2-methyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid?
The InChIKey is JZQMJDCJSNBPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-8-15-9-6-7-10(15)11(16)14-13(3,5-2)12(17)18/h6-7,9H,4-5,8H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-methyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid?
2-methyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 79792812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).