ethane;2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid;propane

C22H40N4O7S — CID 143367508

About ethane;2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid;propane

ethane;2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid;propane (PubChem CID 143367508) has the molecular formula C22H40N4O7S and a molecular weight of 504.65 g/mol. Its IUPAC name is ethane;2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid;propane.

Molecular Properties

• Compound Name: ethane;2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid;propane
• PubChem CID: 143367508
• Molecular Formula: C22H40N4O7S
• Molecular Weight: 504.65 g/mol
• Exact Mass: 504.26
• IUPAC Name: ethane;2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid;propane
• SMILES: C=C(C)NCC(NC(=O)CN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.CC.CC.CCC
• InChI: InChI=1S/C15H20N4O7S.C3H8.2C2H6/c1-10(2)16-8-13(15(21)22)17-14(20)9-18(3)27(25,26)12-6-4-11(5-7-12)19(23)24;1-3-2;2*1-2/h4-7,13,16H,1,8-9H2,2-3H3,(H,17,20)(H,21,22);3H2,1-2H3;2*1-2H3
• InChIKey: PPMGDKWFAGGZKW-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 158.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.65
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 ethane;2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid;propane?

The IUPAC name of ethane;2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid;propane (CID 143367508) is ethane;2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid;propane.

What is the SMILES notation for ethane;2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid;propane?

The canonical SMILES for ethane;2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid;propane is C=C(C)NCC(NC(=O)CN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.CC.CC.CCC.

What is the InChIKey of ethane;2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid;propane?

The InChIKey is PPMGDKWFAGGZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O7S.C3H8.2C2H6/c1-10(2)16-8-13(15(21)22)17-14(20)9-18(3)27(25,26)12-6-4-11(5-7-12)19(23)24;1-3-2;2*1-2/h4-7,13,16H,1,8-9H2,2-3H3,(H,17,20)(H,21,22);3H2,1-2H3;2*1-2H3.

What are the key properties of ethane;2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid;propane?

ethane;2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid;propane has a molecular weight of 504.65 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid;propane is sourced from PubChem (CID 143367508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).