(2S)-4-amino-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid

C9H10BrN3O4 — CID 28741633

IUPAC(2S)-4-amino-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1cc(Br)c[nH]1)C(=O)O
InChIInChI=1S/C9H10BrN3O4/c10-4-1-5(12-3-4)8(15)13-6(9(16)17)2-7(11)14/h1,3,6,12H,2H2,(H2,11,14)(H,13,15)(H,16,17)/t6-/m0/s1
InChIKeyQCOJHHFKSHVROS-LURJTMIESA-N
MW304.10 g/mol
LogP-0.16
Rot. Bonds5

About (2S)-4-amino-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid

(2S)-4-amino-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 28741633) has the molecular formula C9H10BrN3O4 and a molecular weight of 304.10 g/mol. Its IUPAC name is (2S)-4-amino-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid
PubChem CID28741633
Molecular FormulaC9H10BrN3O4
Molecular Weight304.10 g/mol
Exact Mass302.99
IUPAC Name(2S)-4-amino-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1cc(Br)c[nH]1)C(=O)O
InChIInChI=1S/C9H10BrN3O4/c10-4-1-5(12-3-4)8(15)13-6(9(16)17)2-7(11)14/h1,3,6,12H,2H2,(H2,11,14)(H,13,15)(H,16,17)/t6-/m0/s1
InChIKeyQCOJHHFKSHVROS-LURJTMIESA-N
XLogP-0.16
TPSA125.28 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.10
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 43630226
(2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid
CID 114022564
2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62480168
(2S)-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 29299826
4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid
CID 24693230
(2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid
CID 110834824
2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(3,4-dimethylimidazolidin-4-yl)propanoic acid
CID 163153170
N-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 47191038
4-amino-2-[(4-bromo-2-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 115368589
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 43084996
(2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821533

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid (CID 28741633) is (2S)-4-amino-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)c1cc(Br)c[nH]1)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is QCOJHHFKSHVROS-LURJTMIESA-N. The full InChI is InChI=1S/C9H10BrN3O4/c10-4-1-5(12-3-4)8(15)13-6(9(16)17)2-7(11)14/h1,3,6,12H,2H2,(H2,11,14)(H,13,15)(H,16,17)/t6-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 304.10 g/mol, XLogP of -0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 28741633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).