(2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid

C11H10Br2N2O4 — CID 114022564

IUPAC(2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)c1cc(Br)cc(Br)c1)C(=O)O
InChIInChI=1S/C11H10Br2N2O4/c12-6-1-5(2-7(13)3-6)10(17)15-8(11(18)19)4-9(14)16/h1-3,8H,4H2,(H2,14,16)(H,15,17)(H,18,19)/t8-/m1/s1
InChIKeyQJMLTAQOAYLZKE-MRVPVSSYSA-N
MW394.02 g/mol
LogP1.27
Rot. Bonds5

About (2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid

(2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid (PubChem CID 114022564) has the molecular formula C11H10Br2N2O4 and a molecular weight of 394.02 g/mol. Its IUPAC name is (2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid
PubChem CID114022564
Molecular FormulaC11H10Br2N2O4
Molecular Weight394.02 g/mol
Exact Mass391.90
IUPAC Name(2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)c1cc(Br)cc(Br)c1)C(=O)O
InChIInChI=1S/C11H10Br2N2O4/c12-6-1-5(2-7(13)3-6)10(17)15-8(11(18)19)4-9(14)16/h1-3,8H,4H2,(H2,14,16)(H,15,17)(H,18,19)/t8-/m1/s1
InChIKeyQJMLTAQOAYLZKE-MRVPVSSYSA-N
XLogP1.27
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.02
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid
CID 24693230
2-[(3,5-dibromobenzoyl)amino]-3-hydroxypropanoic acid
CID 107971162
(2S)-4-amino-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 28741633
(2R)-5-amino-2-[(3-bromo-5-fluorobenzoyl)amino]-5-oxopentanoic acid
CID 107829702
5-amino-2-[(3-bromo-5-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 107937702
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801
4-amino-2-[(4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 43084996
4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid
CID 61156819
(2R)-4-amino-2-[(3,5-dichloro-4-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 107821455
(2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821533
(2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid
CID 110834824
4-amino-2-[(3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 16772747

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid (CID 114022564) is (2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid is NC(=O)C[C@@H](NC(=O)c1cc(Br)cc(Br)c1)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is QJMLTAQOAYLZKE-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H10Br2N2O4/c12-6-1-5(2-7(13)3-6)10(17)15-8(11(18)19)4-9(14)16/h1-3,8H,4H2,(H2,14,16)(H,15,17)(H,18,19)/t8-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 394.02 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 114022564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).