2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid

C10H13BrN2O4 — CID 43208807

IUPAC2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)c1cc(Br)cn1C)C(=O)O
InChIInChI=1S/C10H13BrN2O4/c1-5(14)8(10(16)17)12-9(15)7-3-6(11)4-13(7)2/h3-5,8,14H,1-2H3,(H,12,15)(H,16,17)
InChIKeyOAJJUZFGFWPZHS-UHFFFAOYSA-N
MW305.13 g/mol
LogP0.35
Rot. Bonds4

About 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid

2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid (PubChem CID 43208807) has the molecular formula C10H13BrN2O4 and a molecular weight of 305.13 g/mol. Its IUPAC name is 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid
PubChem CID43208807
Molecular FormulaC10H13BrN2O4
Molecular Weight305.13 g/mol
Exact Mass304.01
IUPAC Name2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)c1cc(Br)cn1C)C(=O)O
InChIInChI=1S/C10H13BrN2O4/c1-5(14)8(10(16)17)12-9(15)7-3-6(11)4-13(7)2/h3-5,8,14H,1-2H3,(H,12,15)(H,16,17)
InChIKeyOAJJUZFGFWPZHS-UHFFFAOYSA-N
XLogP0.35
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063046
(2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063050
(2S,3R)-3-hydroxy-2-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 104965020
4-bromo-N-(3,3-dimethylbutan-2-yl)-1-methylpyrrole-2-carboxamide
CID 115622756
methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylpentanoate
CID 60701457
4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide
CID 79250303
4-bromo-1-methyl-N-(4-methylpentan-2-yl)pyrrole-2-carboxamide
CID 43641586
2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-cyclopropylacetic acid
CID 62696089
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 43640119
4-bromo-1-methyl-N-(2-methylpentan-3-yl)pyrrole-2-carboxamide
CID 61470818
3-hydroxy-2-[(1-methylpyrrole-2-carbonyl)amino]butanoic acid
CID 43208802
N-(4-amino-4-oxobutan-2-yl)-4-bromo-1-methylpyrrole-2-carboxamide
CID 115666649

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid (CID 43208807) is 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)c1cc(Br)cn1C)C(=O)O.
What is the InChIKey of 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid?
The InChIKey is OAJJUZFGFWPZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4/c1-5(14)8(10(16)17)12-9(15)7-3-6(11)4-13(7)2/h3-5,8,14H,1-2H3,(H,12,15)(H,16,17).
What are the key properties of 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid?
2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid has a molecular weight of 305.13 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 43208807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).