ethyl (2S)-2-amino-5-[[amino-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]methylidene]amino]pentanoate

C14H28N4O8 — CID 155526253

About ethyl (2S)-2-amino-5-[[amino-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]methylidene]amino]pentanoate

ethyl (2S)-2-amino-5-[[amino-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]methylidene]amino]pentanoate (PubChem CID 155526253) has the molecular formula C14H28N4O8 and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl (2S)-2-amino-5-[[amino-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]methylidene]amino]pentanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-amino-5-[[amino-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]methylidene]amino]pentanoate
• PubChem CID: 155526253
• Molecular Formula: C14H28N4O8
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.19
• IUPAC Name: ethyl (2S)-2-amino-5-[[amino-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]methylidene]amino]pentanoate
• SMILES: CCOC(=O)[C@@H](N)CCC/N=C(\N)NO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C14H28N4O8/c1-2-24-12(23)7(15)4-3-5-17-14(16)18-26-13-11(22)10(21)9(20)8(6-19)25-13/h7-11,13,19-22H,2-6,15H2,1H3,(H3,16,17,18)/t7-,8+,9-,10-,11+,13-/m0/s1
• InChIKey: PGUWLGDGSPIEHX-BESPPFRDSA-N
• XLogP: -3.71
• TPSA: 202.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.40
LogP ≤ 5	-3.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-5-[[amino-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]methylidene]amino]pentanoate?

The IUPAC name of ethyl (2S)-2-amino-5-[[amino-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]methylidene]amino]pentanoate (CID 155526253) is ethyl (2S)-2-amino-5-[[amino-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]methylidene]amino]pentanoate.

What is the SMILES notation for ethyl (2S)-2-amino-5-[[amino-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]methylidene]amino]pentanoate?

The canonical SMILES for ethyl (2S)-2-amino-5-[[amino-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]methylidene]amino]pentanoate is CCOC(=O)[C@@H](N)CCC/N=C(\N)NO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of ethyl (2S)-2-amino-5-[[amino-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]methylidene]amino]pentanoate?

The InChIKey is PGUWLGDGSPIEHX-BESPPFRDSA-N. The full InChI is InChI=1S/C14H28N4O8/c1-2-24-12(23)7(15)4-3-5-17-14(16)18-26-13-11(22)10(21)9(20)8(6-19)25-13/h7-11,13,19-22H,2-6,15H2,1H3,(H3,16,17,18)/t7-,8+,9-,10-,11+,13-/m0/s1.

What are the key properties of ethyl (2S)-2-amino-5-[[amino-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]methylidene]amino]pentanoate?

ethyl (2S)-2-amino-5-[[amino-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]methylidene]amino]pentanoate has a molecular weight of 380.40 g/mol, XLogP of -3.71, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-amino-5-[[amino-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyamino]methylidene]amino]pentanoate is sourced from PubChem (CID 155526253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).