(2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid

C11H10BrN3O6 — CID 61141907

IUPAC(2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H10BrN3O6/c12-6-2-1-5(3-8(6)15(20)21)10(17)14-7(11(18)19)4-9(13)16/h1-3,7H,4H2,(H2,13,16)(H,14,17)(H,18,19)/t7-/m0/s1
InChIKeyOREZULWUFDDFJL-ZETCQYMHSA-N
MW360.12 g/mol
LogP0.42
Rot. Bonds6

About (2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid

(2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid (PubChem CID 61141907) has the molecular formula C11H10BrN3O6 and a molecular weight of 360.12 g/mol. Its IUPAC name is (2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid
PubChem CID61141907
Molecular FormulaC11H10BrN3O6
Molecular Weight360.12 g/mol
Exact Mass358.98
IUPAC Name(2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H10BrN3O6/c12-6-2-1-5(3-8(6)15(20)21)10(17)14-7(11(18)19)4-9(13)16/h1-3,7H,4H2,(H2,13,16)(H,14,17)(H,18,19)/t7-/m0/s1
InChIKeyOREZULWUFDDFJL-ZETCQYMHSA-N
XLogP0.42
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.12
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic 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

(2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 107821539
(2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 30110651
4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid
CID 24693230
2-[(4-bromo-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 43091887
(2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144118
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide
CID 79027938
4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 43216991
(2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid
CID 114022564
4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide
CID 43419296
4-bromo-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104854996
4-bromo-N-(4-ethylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 115666720
4-bromo-N-(4-carbamoylphenyl)-3-nitrobenzamide
CID 26636179

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid (CID 61141907) is (2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid is NC(=O)C[C@H](NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is OREZULWUFDDFJL-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H10BrN3O6/c12-6-2-1-5(3-8(6)15(20)21)10(17)14-7(11(18)19)4-9(13)16/h1-3,7H,4H2,(H2,13,16)(H,14,17)(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 360.12 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 61141907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).