3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid

C12H17BrN2O3 — CID 62675869

IUPAC3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCCCn1cc(Br)cc1C(=O)NCC(C)C(=O)O
InChIInChI=1S/C12H17BrN2O3/c1-3-4-15-7-9(13)5-10(15)11(16)14-6-8(2)12(17)18/h5,7-8H,3-4,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeySOZNNTXENUXZJF-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.11
Rot. Bonds6

About 3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid

3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 62675869) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
PubChem CID62675869
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCCCn1cc(Br)cc1C(=O)NCC(C)C(=O)O
InChIInChI=1S/C12H17BrN2O3/c1-3-4-15-7-9(13)5-10(15)11(16)14-6-8(2)12(17)18/h5,7-8H,3-4,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeySOZNNTXENUXZJF-UHFFFAOYSA-N
XLogP2.11
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 55105211
2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid
CID 65219933
3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methoxypropanoic acid
CID 114144339
4-bromo-N-(2,3-dihydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 66175814
3-[(4-bromo-1-propylpyrrole-2-carbonyl)-methylamino]-2-methylpropanoic acid
CID 55008364
4-bromo-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639903
4-bromo-N-(2-methyl-2-methylsulfanylpropyl)-1-propylpyrrole-2-carboxamide
CID 113478915
4-bromo-1-ethyl-N-[(2R)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 83031512
4-bromo-N-[3-(butan-2-ylamino)-3-oxopropyl]-1-propylpyrrole-2-carboxamide
CID 61022215
4-bromo-N-(cyclopropylmethyl)-1-propylpyrrole-2-carboxamide
CID 43640684
(2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821533
4-bromo-N-[(1S)-1-phenylethyl]-1-propylpyrrole-2-carboxamide
CID 107864120

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid (CID 62675869) is 3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid is CCCn1cc(Br)cc1C(=O)NCC(C)C(=O)O.
What is the InChIKey of 3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is SOZNNTXENUXZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-3-4-15-7-9(13)5-10(15)11(16)14-6-8(2)12(17)18/h5,7-8H,3-4,6H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 317.18 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62675869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).