(2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid

C9H11BrN2O3 — CID 30063050

IUPAC(2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)c1cc(Br)cn1C)C(=O)O
InChIInChI=1S/C9H11BrN2O3/c1-5(9(14)15)11-8(13)7-3-6(10)4-12(7)2/h3-5H,1-2H3,(H,11,13)(H,14,15)/t5-/m0/s1
InChIKeyDCEKQPCXPTZPLP-YFKPBYRVSA-N
MW275.10 g/mol
LogP0.99
Rot. Bonds3

About (2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid

(2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid (PubChem CID 30063050) has the molecular formula C9H11BrN2O3 and a molecular weight of 275.10 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
PubChem CID30063050
Molecular FormulaC9H11BrN2O3
Molecular Weight275.10 g/mol
Exact Mass274.00
IUPAC Name(2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)c1cc(Br)cn1C)C(=O)O
InChIInChI=1S/C9H11BrN2O3/c1-5(9(14)15)11-8(13)7-3-6(10)4-12(7)2/h3-5H,1-2H3,(H,11,13)(H,14,15)/t5-/m0/s1
InChIKeyDCEKQPCXPTZPLP-YFKPBYRVSA-N
XLogP0.99
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063046
2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 43208807
4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide
CID 79250303
4-bromo-N-(3,3-dimethylbutan-2-yl)-1-methylpyrrole-2-carboxamide
CID 115622756
4-bromo-1-methyl-N-(4-methylpentan-2-yl)pyrrole-2-carboxamide
CID 43641586
2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]propanoic acid
CID 43640386
2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-cyclopropylacetic acid
CID 62696089
4-bromo-1-methyl-N-(2-methylpentan-3-yl)pyrrole-2-carboxamide
CID 61470818
2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]propanoic acid
CID 16779987
4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide
CID 60698414
N-(4-amino-4-oxobutan-2-yl)-4-bromo-1-methylpyrrole-2-carboxamide
CID 115666649
(2S)-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]propanoic acid
CID 30063127

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid (CID 30063050) is (2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid is C[C@H](NC(=O)c1cc(Br)cn1C)C(=O)O.
What is the InChIKey of (2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid?
The InChIKey is DCEKQPCXPTZPLP-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H11BrN2O3/c1-5(9(14)15)11-8(13)7-3-6(10)4-12(7)2/h3-5H,1-2H3,(H,11,13)(H,14,15)/t5-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid?
(2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid has a molecular weight of 275.10 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 30063050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).