(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N,1,5-trihydroxy-1,5-dioxopentan-3-amine oxide

C11H21N3O7 — CID 163146508

About (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N,1,5-trihydroxy-1,5-dioxopentan-3-amine oxide

(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N,1,5-trihydroxy-1,5-dioxopentan-3-amine oxide (PubChem CID 163146508) has the molecular formula C11H21N3O7 and a molecular weight of 307.30 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N,1,5-trihydroxy-1,5-dioxopentan-3-amine oxide.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N,1,5-trihydroxy-1,5-dioxopentan-3-amine oxide
• PubChem CID: 163146508
• Molecular Formula: C11H21N3O7
• Molecular Weight: 307.30 g/mol
• Exact Mass: 307.14
• IUPAC Name: (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N,1,5-trihydroxy-1,5-dioxopentan-3-amine oxide
• SMILES: CC(C)C[C@H](N)C(=O)N[C@H](C(=O)O)[C@H](CC(=O)O)[NH+]([O-])O
• InChI: InChI=1S/C11H21N3O7/c1-5(2)3-6(12)10(17)13-9(11(18)19)7(14(20)21)4-8(15)16/h5-7,9,14,20H,3-4,12H2,1-2H3,(H,13,17)(H,15,16)(H,18,19)/t6-,7-,9-/m0/s1
• InChIKey: LUOORYVRTSSFCK-ZKWXMUAHSA-N
• XLogP: -2.46
• TPSA: 177.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	307.30
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N,1,5-trihydroxy-1,5-dioxopentan-3-amine oxide?

The IUPAC name of (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N,1,5-trihydroxy-1,5-dioxopentan-3-amine oxide (CID 163146508) is (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N,1,5-trihydroxy-1,5-dioxopentan-3-amine oxide.

What is the SMILES notation for (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N,1,5-trihydroxy-1,5-dioxopentan-3-amine oxide?

The canonical SMILES for (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N,1,5-trihydroxy-1,5-dioxopentan-3-amine oxide is CC(C)C[C@H](N)C(=O)N[C@H](C(=O)O)[C@H](CC(=O)O)[NH+]([O-])O.

What is the InChIKey of (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N,1,5-trihydroxy-1,5-dioxopentan-3-amine oxide?

The InChIKey is LUOORYVRTSSFCK-ZKWXMUAHSA-N. The full InChI is InChI=1S/C11H21N3O7/c1-5(2)3-6(12)10(17)13-9(11(18)19)7(14(20)21)4-8(15)16/h5-7,9,14,20H,3-4,12H2,1-2H3,(H,13,17)(H,15,16)(H,18,19)/t6-,7-,9-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N,1,5-trihydroxy-1,5-dioxopentan-3-amine oxide?

(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N,1,5-trihydroxy-1,5-dioxopentan-3-amine oxide has a molecular weight of 307.30 g/mol, XLogP of -2.46, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N,1,5-trihydroxy-1,5-dioxopentan-3-amine oxide is sourced from PubChem (CID 163146508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).