2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-4-hydroxy-3,3-dimethylbutanoic acid

C15H18BrN3O5 — CID 174442451

IUPAC2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-4-hydroxy-3,3-dimethylbutanoic acid
SMILESCC(C)(CO)C(NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)C(=O)O
InChIInChI=1S/C15H18BrN3O5/c1-15(2,6-20)11(14(23)24)17-5-7-3-8(16)4-9-10(7)19-13(22)12(21)18-9/h3-4,11,17,20H,5-6H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)
InChIKeyYDLQHANFEMXJJP-UHFFFAOYSA-N
MW400.23 g/mol
LogP0.54
Rot. Bonds6

About 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-4-hydroxy-3,3-dimethylbutanoic acid

2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-4-hydroxy-3,3-dimethylbutanoic acid (PubChem CID 174442451) has the molecular formula C15H18BrN3O5 and a molecular weight of 400.23 g/mol. Its IUPAC name is 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-4-hydroxy-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-4-hydroxy-3,3-dimethylbutanoic acid
PubChem CID174442451
Molecular FormulaC15H18BrN3O5
Molecular Weight400.23 g/mol
Exact Mass399.04
IUPAC Name2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-4-hydroxy-3,3-dimethylbutanoic acid
SMILESCC(C)(CO)C(NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)C(=O)O
InChIInChI=1S/C15H18BrN3O5/c1-15(2,6-20)11(14(23)24)17-5-7-3-8(16)4-9-10(7)19-13(22)12(21)18-9/h3-4,11,17,20H,5-6H2,1-2H3,(H,18,21)(H,19,22)(H,23,24)
InChIKeyYDLQHANFEMXJJP-UHFFFAOYSA-N
XLogP0.54
TPSA135.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-4-hydroxy-3,3-dimethylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

[(1S)-1-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]ethyl]phosphonic acid;hydrochloride
CID 24978530
7-bromo-5-ethyl-1,4-dihydroquinoxaline-2,3-dione
CID 21189943
2-amino-5-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)pentanoic acid
CID 174395689
2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 18706608
N-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-6-methylpyridine-3-carboxamide;hydrochloride
CID 45265263
2-(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)-2-methoxyacetic acid
CID 152625516
ethyl 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]acetate
CID 54172080
benzyl N-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-oxoethyl]carbamate
CID 54509780
2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylsulfanyl]-N-phenylacetamide
CID 18706778
7-bromo-2,3-dioxo-1,4-dihydroquinoxaline-5-carboxamide
CID 18706754
2-[(3,5-dibromo-2-ethoxyphenyl)methylamino]propanoic acid
CID 54959237
6-[amino-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]-6-oxohexanoic acid
CID 174395215

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-4-hydroxy-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-4-hydroxy-3,3-dimethylbutanoic acid (CID 174442451) is 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-4-hydroxy-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-4-hydroxy-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-4-hydroxy-3,3-dimethylbutanoic acid is CC(C)(CO)C(NCc1cc(Br)cc2[nH]c(=O)c(=O)[nH]c12)C(=O)O.
What is the InChIKey of 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-4-hydroxy-3,3-dimethylbutanoic acid?
The InChIKey is YDLQHANFEMXJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O5/c1-15(2,6-20)11(14(23)24)17-5-7-3-8(16)4-9-10(7)19-13(22)12(21)18-9/h3-4,11,17,20H,5-6H2,1-2H3,(H,18,21)(H,19,22)(H,23,24).
What are the key properties of 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-4-hydroxy-3,3-dimethylbutanoic acid?
2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-4-hydroxy-3,3-dimethylbutanoic acid has a molecular weight of 400.23 g/mol, XLogP of 0.54, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-4-hydroxy-3,3-dimethylbutanoic acid is sourced from PubChem (CID 174442451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).