5-amino-2-[(3-bromo-5-chlorobenzoyl)amino]-5-oxopentanoic acid

C12H12BrClN2O4 — CID 107937702

IUPAC5-amino-2-[(3-bromo-5-chlorobenzoyl)amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)c1cc(Cl)cc(Br)c1)C(=O)O
InChIInChI=1S/C12H12BrClN2O4/c13-7-3-6(4-8(14)5-7)11(18)16-9(12(19)20)1-2-10(15)17/h3-5,9H,1-2H2,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyWUKIZZVHTIXTNM-UHFFFAOYSA-N
MW363.60 g/mol
LogP1.55
Rot. Bonds6

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

5-amino-2-[(3-bromo-5-chlorobenzoyl)amino]-5-oxopentanoic acid (PubChem CID 107937702) has the molecular formula C12H12BrClN2O4 and a molecular weight of 363.60 g/mol. Its IUPAC name is 5-amino-2-[(3-bromo-5-chlorobenzoyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[(3-bromo-5-chlorobenzoyl)amino]-5-oxopentanoic acid
PubChem CID107937702
Molecular FormulaC12H12BrClN2O4
Molecular Weight363.60 g/mol
Exact Mass361.97
IUPAC Name5-amino-2-[(3-bromo-5-chlorobenzoyl)amino]-5-oxopentanoic acid
SMILESNC(=O)CCC(NC(=O)c1cc(Cl)cc(Br)c1)C(=O)O
InChIInChI=1S/C12H12BrClN2O4/c13-7-3-6(4-8(14)5-7)11(18)16-9(12(19)20)1-2-10(15)17/h3-5,9H,1-2H2,(H2,15,17)(H,16,18)(H,19,20)
InChIKeyWUKIZZVHTIXTNM-UHFFFAOYSA-N
XLogP1.55
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.60
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-5-amino-2-[(3-bromo-5-fluorobenzoyl)amino]-5-oxopentanoic acid
CID 107829702
(2R)-2-[(3-bromo-5-chlorobenzoyl)amino]-3-hydroxypropanoic acid
CID 107938205
5-amino-2-[(4-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 3735034
5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid
CID 24693335
(2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid
CID 114022564
2-[(3,5-dichlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243638
2-[(3-amino-5-chlorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82781117
(2S)-5-amino-2-[(3,5-dimethoxy-4-phenylbenzoyl)amino]-5-oxopentanoic acid
CID 67332121
(2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107728042
3-bromo-N-(4-bromobutan-2-yl)-5-chlorobenzamide
CID 107941338
5-amino-2-[(4-iodobenzoyl)amino]-5-oxopentanoic acid
CID 43084994
2-[(3,5-dibromobenzoyl)amino]-3-hydroxypropanoic acid
CID 107971162

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(3-bromo-5-chlorobenzoyl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[(3-bromo-5-chlorobenzoyl)amino]-5-oxopentanoic acid (CID 107937702) is 5-amino-2-[(3-bromo-5-chlorobenzoyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[(3-bromo-5-chlorobenzoyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[(3-bromo-5-chlorobenzoyl)amino]-5-oxopentanoic acid is NC(=O)CCC(NC(=O)c1cc(Cl)cc(Br)c1)C(=O)O.
What is the InChIKey of 5-amino-2-[(3-bromo-5-chlorobenzoyl)amino]-5-oxopentanoic acid?
The InChIKey is WUKIZZVHTIXTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O4/c13-7-3-6(4-8(14)5-7)11(18)16-9(12(19)20)1-2-10(15)17/h3-5,9H,1-2H2,(H2,15,17)(H,16,18)(H,19,20).
What are the key properties of 5-amino-2-[(3-bromo-5-chlorobenzoyl)amino]-5-oxopentanoic acid?
5-amino-2-[(3-bromo-5-chlorobenzoyl)amino]-5-oxopentanoic acid has a molecular weight of 363.60 g/mol, XLogP of 1.55, 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-bromo-5-chlorobenzoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 107937702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).