4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid

C11H11BrN2O4 — CID 24693230

IUPAC4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C11H11BrN2O4/c12-7-3-1-2-6(4-7)10(16)14-8(11(17)18)5-9(13)15/h1-4,8H,5H2,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyMYDHCDKMOGHMCF-UHFFFAOYSA-N
MW315.12 g/mol
LogP0.51
Rot. Bonds5

About 4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid

4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid (PubChem CID 24693230) has the molecular formula C11H11BrN2O4 and a molecular weight of 315.12 g/mol. Its IUPAC name is 4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid
PubChem CID24693230
Molecular FormulaC11H11BrN2O4
Molecular Weight315.12 g/mol
Exact Mass313.99
IUPAC Name4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C11H11BrN2O4/c12-7-3-1-2-6(4-7)10(16)14-8(11(17)18)5-9(13)15/h1-4,8H,5H2,(H2,13,15)(H,14,16)(H,17,18)
InChIKeyMYDHCDKMOGHMCF-UHFFFAOYSA-N
XLogP0.51
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid
CID 24693335
(2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid
CID 114022564
4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid
CID 61156819
4-amino-2-[(3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 16772747
2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243644
4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid
CID 108799677
4-amino-4-oxo-2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanoic acid
CID 18717057
(2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 30110651
4-amino-2-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 61189650
(2R)-4-amino-2-[3-(3-bromophenyl)propanoylamino]-4-oxobutanoic acid
CID 107821024
(2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 61141907
(2S)-4-amino-4-oxo-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 63714065

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid (CID 24693230) is 4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)c1cccc(Br)c1)C(=O)O.
What is the InChIKey of 4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is MYDHCDKMOGHMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O4/c12-7-3-1-2-6(4-7)10(16)14-8(11(17)18)5-9(13)15/h1-4,8H,5H2,(H2,13,15)(H,14,16)(H,17,18).
What are the key properties of 4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid?
4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 315.12 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 24693230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).