[(E)-but-1-enyl] (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-nitrophenyl)propanimidothioate;ethane

C26H44N4O5S — CID 143601458

About [(E)-but-1-enyl] (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-nitrophenyl)propanimidothioate;ethane

[(E)-but-1-enyl] (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-nitrophenyl)propanimidothioate;ethane (PubChem CID 143601458) has the molecular formula C26H44N4O5S and a molecular weight of 524.73 g/mol. Its IUPAC name is [(E)-but-1-enyl] (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-nitrophenyl)propanimidothioate;ethane.

Molecular Properties

• Compound Name: [(E)-but-1-enyl] (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-nitrophenyl)propanimidothioate;ethane
• PubChem CID: 143601458
• Molecular Formula: C26H44N4O5S
• Molecular Weight: 524.73 g/mol
• Exact Mass: 524.30
• IUPAC Name: [(E)-but-1-enyl] (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-nitrophenyl)propanimidothioate;ethane
• SMILES: CC.CC.[H]/N=C(\S/C=C/CC)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](CC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H32N4O5S.2C2H6/c1-6-8-13-32-19(23)18(14-15-9-11-16(12-10-15)26(29)30)24-20(27)17(7-2)25-21(28)31-22(3,4)5;2*1-2/h8-13,17-18,23H,6-7,14H2,1-5H3,(H,24,27)(H,25,28);2*1-2H3/b13-8+,23-19-;;/t17-,18-;;/m0../s1
• InChIKey: WKBBSTNFPAIVOG-ILXXLRPDSA-N
• XLogP: 6.61
• TPSA: 134.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 [(E)-but-1-enyl] (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-nitrophenyl)propanimidothioate;ethane?

The IUPAC name of [(E)-but-1-enyl] (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-nitrophenyl)propanimidothioate;ethane (CID 143601458) is [(E)-but-1-enyl] (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-nitrophenyl)propanimidothioate;ethane.

What is the SMILES notation for [(E)-but-1-enyl] (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-nitrophenyl)propanimidothioate;ethane?

The canonical SMILES for [(E)-but-1-enyl] (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-nitrophenyl)propanimidothioate;ethane is CC.CC.[H]/N=C(\S/C=C/CC)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@H](CC)NC(=O)OC(C)(C)C.

What is the InChIKey of [(E)-but-1-enyl] (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-nitrophenyl)propanimidothioate;ethane?

The InChIKey is WKBBSTNFPAIVOG-ILXXLRPDSA-N. The full InChI is InChI=1S/C22H32N4O5S.2C2H6/c1-6-8-13-32-19(23)18(14-15-9-11-16(12-10-15)26(29)30)24-20(27)17(7-2)25-21(28)31-22(3,4)5;2*1-2/h8-13,17-18,23H,6-7,14H2,1-5H3,(H,24,27)(H,25,28);2*1-2H3/b13-8+,23-19-;;/t17-,18-;;/m0../s1.

What are the key properties of [(E)-but-1-enyl] (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-nitrophenyl)propanimidothioate;ethane?

[(E)-but-1-enyl] (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-nitrophenyl)propanimidothioate;ethane has a molecular weight of 524.73 g/mol, XLogP of 6.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-but-1-enyl] (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-nitrophenyl)propanimidothioate;ethane is sourced from PubChem (CID 143601458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).