(2S)-2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylpentanoic acid

C14H17N3O6S — CID 2206886

IUPAC(2S)-2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O
InChIInChI=1S/C14H17N3O6S/c1-7(2)5-11(14(20)21)17-24(22,23)8-3-4-9-10(6-8)16-13(19)12(18)15-9/h3-4,6-7,11,17H,5H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t11-/m0/s1
InChIKeyNXESQNUJANVCGE-NSHDSACASA-N
MW355.37 g/mol
LogP-0.01
Rot. Bonds6

About (2S)-2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylpentanoic acid

(2S)-2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 2206886) has the molecular formula C14H17N3O6S and a molecular weight of 355.37 g/mol. Its IUPAC name is (2S)-2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylpentanoic acid
PubChem CID2206886
Molecular FormulaC14H17N3O6S
Molecular Weight355.37 g/mol
Exact Mass355.08
IUPAC Name(2S)-2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O
InChIInChI=1S/C14H17N3O6S/c1-7(2)5-11(14(20)21)17-24(22,23)8-3-4-9-10(6-8)16-13(19)12(18)15-9/h3-4,6-7,11,17H,5H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t11-/m0/s1
InChIKeyNXESQNUJANVCGE-NSHDSACASA-N
XLogP-0.01
TPSA149.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 3157171
2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]butanoic acid
CID 43405402
2,3-dioxo-N-propan-2-yl-1,4-dihydroquinoxaline-6-sulfonamide
CID 866306
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 42256056
(2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 61156389
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
(2S)-4-methyl-2-[(4-propan-2-ylphenyl)sulfonylamino]pentanoic acid
CID 61155878
(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 30049594
N-(1-methoxypropan-2-yl)-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 25045600
(2R)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 122069284
(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828970
2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]acetic acid
CID 2064173

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylpentanoic acid (CID 2206886) is (2S)-2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylpentanoic acid is CC(C)C[C@H](NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O.
What is the InChIKey of (2S)-2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is NXESQNUJANVCGE-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N3O6S/c1-7(2)5-11(14(20)21)17-24(22,23)8-3-4-9-10(6-8)16-13(19)12(18)15-9/h3-4,6-7,11,17H,5H2,1-2H3,(H,15,18)(H,16,19)(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylpentanoic acid?
(2S)-2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 355.37 g/mol, XLogP of -0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 2206886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).