Methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate

C₁₁H₂₃N₅O₃S — CID 158517948

About Methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate

Methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate (PubChem CID 158517948) has the molecular formula C₁₁H₂₃N₅O₃S and a molecular weight of 305.40 g/mol. Its IUPAC name is methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate.

Molecular Properties

• Compound Name: Methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate
• PubChem CID: 158517948
• Molecular Formula: C₁₁H₂₃N₅O₃S
• Molecular Weight: 305.40 g/mol
• Exact Mass: 305.15
• IUPAC Name: methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate
• SMILES: CCC(=O)NCCSC(=O)[C@@H](C)[C@H](O)CN=[N+]=[N-].CN
• InChI: InChI=1S/C10H18N4O3S.CH5N/c1-3-9(16)12-4-5-18-10(17)7(2)8(15)6-13-14-11;1-2/h7-8,15H,3-6H2,1-2H3,(H,12,16);2H2,1H3/t7-,8+;/m0./s1
• InChIKey: HLVZQXJJSIJRLF-KZYPOYLOSA-N
• XLogP: 0.65
• TPSA: 141.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.40
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate?

The IUPAC name of Methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate (CID 158517948) is methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate.

What is the SMILES notation for Methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate?

The canonical SMILES for Methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate is CCC(=O)NCCSC(=O)[C@@H](C)[C@H](O)CN=[N+]=[N-].CN.

What is the InChIKey of Methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate?

The InChIKey is HLVZQXJJSIJRLF-KZYPOYLOSA-N. The full InChI is InChI=1S/C10H18N4O3S.CH5N/c1-3-9(16)12-4-5-18-10(17)7(2)8(15)6-13-14-11;1-2/h7-8,15H,3-6H2,1-2H3,(H,12,16);2H2,1H3/t7-,8+;/m0./s1.

What are the key properties of Methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate?

Methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate has a molecular weight of 305.40 g/mol, XLogP of 0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate is sourced from PubChem (CID 158517948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158517948 — identifiers, structure, computed properties (public domain)

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