(2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid

C12H16BrN3O4 — CID 107821533

IUPAC(2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
SMILESCCCn1cc(Br)cc1C(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H16BrN3O4/c1-2-3-16-6-7(13)4-9(16)11(18)15-8(12(19)20)5-10(14)17/h4,6,8H,2-3,5H2,1H3,(H2,14,17)(H,15,18)(H,19,20)/t8-/m1/s1
InChIKeyXTKZCRCHPCSXOX-MRVPVSSYSA-N
MW346.18 g/mol
LogP0.72
Rot. Bonds7

About (2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid

(2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 107821533) has the molecular formula C12H16BrN3O4 and a molecular weight of 346.18 g/mol. Its IUPAC name is (2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
PubChem CID107821533
Molecular FormulaC12H16BrN3O4
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC Name(2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
SMILESCCCn1cc(Br)cc1C(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H16BrN3O4/c1-2-3-16-6-7(13)4-9(16)11(18)15-8(12(19)20)5-10(14)17/h4,6,8H,2-3,5H2,1H3,(H2,14,17)(H,15,18)(H,19,20)/t8-/m1/s1
InChIKeyXTKZCRCHPCSXOX-MRVPVSSYSA-N
XLogP0.72
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-4-amino-2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 63715407
4-amino-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 43639423
3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62675869
4-bromo-N-[(1S)-1-phenylethyl]-1-propylpyrrole-2-carboxamide
CID 107864120
2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
CID 79792804
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]pentanedioic acid
CID 60832158
4-bromo-N-[1-(methylamino)-1-oxopropan-2-yl]-1-propylpyrrole-2-carboxamide
CID 54950997
(2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid
CID 114022564
4-bromo-N-(4-methylpent-1-yn-3-yl)-1-propylpyrrole-2-carboxamide
CID 114202530
4-bromo-N-(1-hydroxypentan-3-yl)-1-propylpyrrole-2-carboxamide
CID 113495836
2-[[(4-bromo-1-propylpyrrole-2-carbonyl)amino]methyl]butanoic acid
CID 65219933
4-bromo-N-(2,3-dihydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 66175814

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid (CID 107821533) is (2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid is CCCn1cc(Br)cc1C(=O)N[C@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is XTKZCRCHPCSXOX-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16BrN3O4/c1-2-3-16-6-7(13)4-9(16)11(18)15-8(12(19)20)5-10(14)17/h4,6,8H,2-3,5H2,1H3,(H2,14,17)(H,15,18)(H,19,20)/t8-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 346.18 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 107821533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).