5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid

C12H13BrN2O4 — CID 24693335

IUPAC5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H13BrN2O4/c13-8-3-1-2-7(6-8)11(17)15-9(12(18)19)4-5-10(14)16/h1-3,6,9H,4-5H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyDNHGYIDWAFSNMF-UHFFFAOYSA-N
MW329.15 g/mol
LogP0.90
Rot. Bonds6

About 5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid

5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid (PubChem CID 24693335) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is 5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid
PubChem CID24693335
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H13BrN2O4/c13-8-3-1-2-7(6-8)11(17)15-9(12(18)19)4-5-10(14)16/h1-3,6,9H,4-5H2,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyDNHGYIDWAFSNMF-UHFFFAOYSA-N
XLogP0.90
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 50.90
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-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243644
5-amino-2-[(3-methylbenzoyl)amino]-5-oxopentanoic acid
CID 43176049
5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid
CID 82546355
(2R)-5-amino-2-[[3-(methoxymethyl)benzoyl]amino]-5-oxopentanoic acid
CID 107829854
(2S)-5-amino-2-[[3-(methoxymethyl)benzoyl]amino]-5-oxopentanoic acid
CID 61144055
(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)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
(2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107728042
5-amino-2-[(4-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 3735034
5-amino-2-[(4-iodobenzoyl)amino]-5-oxopentanoic acid
CID 43084994

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid (CID 24693335) is 5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)c1cccc(Br)c1)C(=O)O.
What is the InChIKey of 5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid?
The InChIKey is DNHGYIDWAFSNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c13-8-3-1-2-7(6-8)11(17)15-9(12(18)19)4-5-10(14)16/h1-3,6,9H,4-5H2,(H2,14,16)(H,15,17)(H,18,19).
What are the key properties of 5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid?
5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid has a molecular weight of 329.15 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 24693335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).