methane;(2R)-2-(3-nitropropanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C22H38N2O5S — CID 158934063

About methane;(2R)-2-(3-nitropropanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

methane;(2R)-2-(3-nitropropanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 158934063) has the molecular formula C22H38N2O5S and a molecular weight of 442.62 g/mol. Its IUPAC name is methane;(2R)-2-(3-nitropropanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: methane;(2R)-2-(3-nitropropanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• PubChem CID: 158934063
• Molecular Formula: C22H38N2O5S
• Molecular Weight: 442.62 g/mol
• Exact Mass: 442.25
• IUPAC Name: methane;(2R)-2-(3-nitropropanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• SMILES: C.CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)CC[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C21H34N2O5S.CH4/c1-16(2)7-5-8-17(3)9-6-10-18(4)12-14-29-15-19(21(25)26)22-20(24)11-13-23(27)28;/h7,9,12,19H,5-6,8,10-11,13-15H2,1-4H3,(H,22,24)(H,25,26);1H4/b17-9+,18-12+;/t19-;/m0./s1
• InChIKey: JJKVRJFKTDYBSH-ZMDQSOSJSA-N
• XLogP: 5.01
• TPSA: 109.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.62
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 methane;(2R)-2-(3-nitropropanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The IUPAC name of methane;(2R)-2-(3-nitropropanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 158934063) is methane;(2R)-2-(3-nitropropanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

What is the SMILES notation for methane;(2R)-2-(3-nitropropanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The canonical SMILES for methane;(2R)-2-(3-nitropropanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is C.CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)CC[N+](=O)[O-])C(=O)O.

What is the InChIKey of methane;(2R)-2-(3-nitropropanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The InChIKey is JJKVRJFKTDYBSH-ZMDQSOSJSA-N. The full InChI is InChI=1S/C21H34N2O5S.CH4/c1-16(2)7-5-8-17(3)9-6-10-18(4)12-14-29-15-19(21(25)26)22-20(24)11-13-23(27)28;/h7,9,12,19H,5-6,8,10-11,13-15H2,1-4H3,(H,22,24)(H,25,26);1H4/b17-9+,18-12+;/t19-;/m0./s1.

What are the key properties of methane;(2R)-2-(3-nitropropanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

methane;(2R)-2-(3-nitropropanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 442.62 g/mol, XLogP of 5.01, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methane;(2R)-2-(3-nitropropanoylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 158934063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).