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

C13H19BrN2O3 — CID 119189960

IUPAC3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1cc(Br)cn1C
InChIInChI=1S/C13H19BrN2O3/c1-9(2)7-16(5-4-12(17)18)13(19)11-6-10(14)8-15(11)3/h6,8-9H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyPRTPCXZEIVOKKP-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.36
Rot. Bonds6

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

3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(2-methylpropyl)amino]propanoic acid (PubChem CID 119189960) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(2-methylpropyl)amino]propanoic acid
PubChem CID119189960
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1cc(Br)cn1C
InChIInChI=1S/C13H19BrN2O3/c1-9(2)7-16(5-4-12(17)18)13(19)11-6-10(14)8-15(11)3/h6,8-9H,4-5,7H2,1-3H3,(H,17,18)
InChIKeyPRTPCXZEIVOKKP-UHFFFAOYSA-N
XLogP2.36
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-ethyl-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide
CID 43432093
3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 126783011
4-bromo-N-ethyl-1-methyl-N-propan-2-ylpyrrole-2-carboxamide
CID 43641486
4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 81063480
4-bromo-N-(2-cyanopropyl)-N-ethyl-1-methylpyrrole-2-carboxamide
CID 54878056
2-[(4-acetyl-1-methylpyrrole-2-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 62032815
4-amino-N-(2-cyanoethyl)-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide
CID 61113965
4-bromo-N-ethyl-N-(2-methylpropyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43641536
4-amino-N-[2-(diethylamino)ethyl]-1-methyl-N-(2-methylpropyl)pyrrole-2-carboxamide
CID 61105477
4-bromo-N-(2-hydroxyethyl)-N,1-dimethylpyrrole-2-carboxamide
CID 60702158
3-[(5-chlorofuran-2-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 75418009
4-bromo-N-hexyl-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide
CID 54878088

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(2-methylpropyl)amino]propanoic acid (CID 119189960) is 3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(2-methylpropyl)amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)c1cc(Br)cn1C.
What is the InChIKey of 3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(2-methylpropyl)amino]propanoic acid?
The InChIKey is PRTPCXZEIVOKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-9(2)7-16(5-4-12(17)18)13(19)11-6-10(14)8-15(11)3/h6,8-9H,4-5,7H2,1-3H3,(H,17,18).
What are the key properties of 3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(2-methylpropyl)amino]propanoic acid?
3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(2-methylpropyl)amino]propanoic acid has a molecular weight of 331.21 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 119189960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).