tert-butyl 2-[[[(E)-7-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyhept-4-enoyl]amino]methyl]-2,3-dihydro-1,3-thiazole-4-carboxylate

C23H36ClN3O7S — CID 144970263

IUPACtert-butyl 2-[[[(E)-7-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyhept-4-enoyl]amino]methyl]-2,3-dihydro-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)NCC(=O)OC(/C=C/CCCl)CC(=O)NCC1NC(C(=O)OC(C)(C)C)=CS1
InChIInChI=1S/C23H36ClN3O7S/c1-22(2,3)33-20(30)16-14-35-18(27-16)12-25-17(28)11-15(9-7-8-10-24)32-19(29)13-26-21(31)34-23(4,5)6/h7,9,14-15,18,27H,8,10-13H2,1-6H3,(H,25,28)(H,26,31)/b9-7+
InChIKeyCHHDDPZMVORYLK-VQHVLOKHSA-N
MW534.08 g/mol
LogP2.96
Rot. Bonds11

About tert-butyl 2-[[[(E)-7-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyhept-4-enoyl]amino]methyl]-2,3-dihydro-1,3-thiazole-4-carboxylate

tert-butyl 2-[[[(E)-7-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyhept-4-enoyl]amino]methyl]-2,3-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 144970263) has the molecular formula C23H36ClN3O7S and a molecular weight of 534.08 g/mol. Its IUPAC name is tert-butyl 2-[[[(E)-7-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyhept-4-enoyl]amino]methyl]-2,3-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[(E)-7-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyhept-4-enoyl]amino]methyl]-2,3-dihydro-1,3-thiazole-4-carboxylate
PubChem CID144970263
Molecular FormulaC23H36ClN3O7S
Molecular Weight534.08 g/mol
Exact Mass533.20
IUPAC Nametert-butyl 2-[[[(E)-7-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyhept-4-enoyl]amino]methyl]-2,3-dihydro-1,3-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)NCC(=O)OC(/C=C/CCCl)CC(=O)NCC1NC(C(=O)OC(C)(C)C)=CS1
InChIInChI=1S/C23H36ClN3O7S/c1-22(2,3)33-20(30)16-14-35-18(27-16)12-25-17(28)11-15(9-7-8-10-24)32-19(29)13-26-21(31)34-23(4,5)6/h7,9,14-15,18,27H,8,10-13H2,1-6H3,(H,25,28)(H,26,31)/b9-7+
InChIKeyCHHDDPZMVORYLK-VQHVLOKHSA-N
XLogP2.96
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.08
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[(E)-7-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyhept-4-enoyl]amino]methyl]-2,3-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 2-[[[(E)-7-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyhept-4-enoyl]amino]methyl]-2,3-dihydro-1,3-thiazole-4-carboxylate (CID 144970263) is tert-butyl 2-[[[(E)-7-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyhept-4-enoyl]amino]methyl]-2,3-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[(E)-7-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyhept-4-enoyl]amino]methyl]-2,3-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[[(E)-7-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyhept-4-enoyl]amino]methyl]-2,3-dihydro-1,3-thiazole-4-carboxylate is CC(C)(C)OC(=O)NCC(=O)OC(/C=C/CCCl)CC(=O)NCC1NC(C(=O)OC(C)(C)C)=CS1.
What is the InChIKey of tert-butyl 2-[[[(E)-7-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyhept-4-enoyl]amino]methyl]-2,3-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is CHHDDPZMVORYLK-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H36ClN3O7S/c1-22(2,3)33-20(30)16-14-35-18(27-16)12-25-17(28)11-15(9-7-8-10-24)32-19(29)13-26-21(31)34-23(4,5)6/h7,9,14-15,18,27H,8,10-13H2,1-6H3,(H,25,28)(H,26,31)/b9-7+.
What are the key properties of tert-butyl 2-[[[(E)-7-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyhept-4-enoyl]amino]methyl]-2,3-dihydro-1,3-thiazole-4-carboxylate?
tert-butyl 2-[[[(E)-7-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyhept-4-enoyl]amino]methyl]-2,3-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 534.08 g/mol, XLogP of 2.96, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[(E)-7-chloro-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxyhept-4-enoyl]amino]methyl]-2,3-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 144970263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).