(2S)-2-amino-3-[1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylcarbamoyl]imidazol-4-yl]propanoic acid

C16H15N7O7 — CID 57102397

About (2S)-2-amino-3-[1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylcarbamoyl]imidazol-4-yl]propanoic acid

(2S)-2-amino-3-[1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylcarbamoyl]imidazol-4-yl]propanoic acid (PubChem CID 57102397) has the molecular formula C16H15N7O7 and a molecular weight of 417.34 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylcarbamoyl]imidazol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylcarbamoyl]imidazol-4-yl]propanoic acid
• PubChem CID: 57102397
• Molecular Formula: C16H15N7O7
• Molecular Weight: 417.34 g/mol
• Exact Mass: 417.10
• IUPAC Name: (2S)-2-amino-3-[1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylcarbamoyl]imidazol-4-yl]propanoic acid
• SMILES: N[C@@H](Cc1cn(C(=O)NCc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)cn1)C(=O)O
• InChI: InChI=1S/C16H15N7O7/c17-10(15(26)27)2-8-5-22(6-19-8)16(28)18-4-7-1-9(23(29)30)3-11-12(7)21-14(25)13(24)20-11/h1,3,5-6,10H,2,4,17H2,(H,18,28)(H,20,24)(H,21,25)(H,26,27)/t10-/m0/s1
• InChIKey: ATUSWWNJBWXZHJ-JTQLQIEISA-N
• XLogP: -0.97
• TPSA: 219.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.34
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylcarbamoyl]imidazol-4-yl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylcarbamoyl]imidazol-4-yl]propanoic acid (CID 57102397) is (2S)-2-amino-3-[1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylcarbamoyl]imidazol-4-yl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylcarbamoyl]imidazol-4-yl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylcarbamoyl]imidazol-4-yl]propanoic acid is N[C@@H](Cc1cn(C(=O)NCc2cc([N+](=O)[O-])cc3[nH]c(=O)c(=O)[nH]c23)cn1)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylcarbamoyl]imidazol-4-yl]propanoic acid?

The InChIKey is ATUSWWNJBWXZHJ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15N7O7/c17-10(15(26)27)2-8-5-22(6-19-8)16(28)18-4-7-1-9(23(29)30)3-11-12(7)21-14(25)13(24)20-11/h1,3,5-6,10H,2,4,17H2,(H,18,28)(H,20,24)(H,21,25)(H,26,27)/t10-/m0/s1.

What are the key properties of (2S)-2-amino-3-[1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylcarbamoyl]imidazol-4-yl]propanoic acid?

(2S)-2-amino-3-[1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylcarbamoyl]imidazol-4-yl]propanoic acid has a molecular weight of 417.34 g/mol, XLogP of -0.97, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylcarbamoyl]imidazol-4-yl]propanoic acid is sourced from PubChem (CID 57102397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).