(2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid

C11H10BrN3O6 — CID 107821539

IUPAC(2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1Br)C(=O)O
InChIInChI=1S/C11H10BrN3O6/c12-7-2-1-5(15(20)21)3-6(7)10(17)14-8(11(18)19)4-9(13)16/h1-3,8H,4H2,(H2,13,16)(H,14,17)(H,18,19)/t8-/m1/s1
InChIKeyYDKFECLIPJBMKU-MRVPVSSYSA-N
MW360.12 g/mol
LogP0.42
Rot. Bonds6

About (2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid

(2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid (PubChem CID 107821539) has the molecular formula C11H10BrN3O6 and a molecular weight of 360.12 g/mol. Its IUPAC name is (2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid
PubChem CID107821539
Molecular FormulaC11H10BrN3O6
Molecular Weight360.12 g/mol
Exact Mass358.98
IUPAC Name(2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1Br)C(=O)O
InChIInChI=1S/C11H10BrN3O6/c12-7-2-1-5(15(20)21)3-6(7)10(17)14-8(11(18)19)4-9(13)16/h1-3,8H,4H2,(H2,13,16)(H,14,17)(H,18,19)/t8-/m1/s1
InChIKeyYDKFECLIPJBMKU-MRVPVSSYSA-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'}

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Related Compounds

(2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 61141772
(2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid
CID 107564729
(2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid
CID 81109716
(2R)-2-[(2-bromo-5-nitrobenzoyl)amino]propanoic acid
CID 78979087
(2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 61141907
(2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 30110651
2-[[(1R)-4-amino-1-carboxy-4-oxobutyl]carbamoyl]-5-nitrobenzoic acid
CID 151470981
(2S)-4-amino-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]-4-oxobutanoic acid
CID 63715717
4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 43216991
2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808760
2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 94056788
2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide
CID 66177095

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid (CID 107821539) is (2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid is NC(=O)C[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1Br)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is YDKFECLIPJBMKU-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H10BrN3O6/c12-7-2-1-5(15(20)21)3-6(7)10(17)14-8(11(18)19)4-9(13)16/h1-3,8H,4H2,(H2,13,16)(H,14,17)(H,18,19)/t8-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(2-bromo-5-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 (2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 107821539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).