tert-butyl N-[(2S)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;prop-2-enyl N-[(2S)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate

C40H53ClN4O10 — CID 159239866

About tert-butyl N-[(2S)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;prop-2-enyl N-[(2S)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate

tert-butyl N-[(2S)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;prop-2-enyl N-[(2S)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate (PubChem CID 159239866) has the molecular formula C40H53ClN4O10 and a molecular weight of 785.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;prop-2-enyl N-[(2S)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;prop-2-enyl N-[(2S)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate
• PubChem CID: 159239866
• Molecular Formula: C40H53ClN4O10
• Molecular Weight: 785.34 g/mol
• Exact Mass: 784.35
• IUPAC Name: tert-butyl N-[(2S)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;prop-2-enyl N-[(2S)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate
• SMILES: C=CCOC(=O)Cl.C=CCOC(=O)NC[C@H](Cc1coc2ccccc12)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@H](CN)Cc1coc2ccccc12
• InChI: InChI=1S/C20H26N2O5.C16H22N2O3.C4H5ClO2/c1-5-10-25-18(23)21-12-15(22-19(24)27-20(2,3)4)11-14-13-26-17-9-7-6-8-16(14)17;1-16(2,3)21-15(19)18-12(9-17)8-11-10-20-14-7-5-4-6-13(11)14;1-2-3-7-4(5)6/h5-9,13,15H,1,10-12H2,2-4H3,(H,21,23)(H,22,24);4-7,10,12H,8-9,17H2,1-3H3,(H,18,19);2H,1,3H2/t15-;12-;/m00./s1
• InChIKey: KTYFEWFMCDQWGX-MNHBYHHDSA-N
• XLogP: 8.16
• TPSA: 193.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.34
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;prop-2-enyl N-[(2S)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate?

The IUPAC name of tert-butyl N-[(2S)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;prop-2-enyl N-[(2S)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate (CID 159239866) is tert-butyl N-[(2S)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;prop-2-enyl N-[(2S)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate.

What is the SMILES notation for tert-butyl N-[(2S)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;prop-2-enyl N-[(2S)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate?

The canonical SMILES for tert-butyl N-[(2S)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;prop-2-enyl N-[(2S)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate is C=CCOC(=O)Cl.C=CCOC(=O)NC[C@H](Cc1coc2ccccc12)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@H](CN)Cc1coc2ccccc12.

What is the InChIKey of tert-butyl N-[(2S)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;prop-2-enyl N-[(2S)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate?

The InChIKey is KTYFEWFMCDQWGX-MNHBYHHDSA-N. The full InChI is InChI=1S/C20H26N2O5.C16H22N2O3.C4H5ClO2/c1-5-10-25-18(23)21-12-15(22-19(24)27-20(2,3)4)11-14-13-26-17-9-7-6-8-16(14)17;1-16(2,3)21-15(19)18-12(9-17)8-11-10-20-14-7-5-4-6-13(11)14;1-2-3-7-4(5)6/h5-9,13,15H,1,10-12H2,2-4H3,(H,21,23)(H,22,24);4-7,10,12H,8-9,17H2,1-3H3,(H,18,19);2H,1,3H2/t15-;12-;/m00./s1.

What are the key properties of tert-butyl N-[(2S)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;prop-2-enyl N-[(2S)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate?

tert-butyl N-[(2S)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;prop-2-enyl N-[(2S)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate has a molecular weight of 785.34 g/mol, XLogP of 8.16, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;prop-2-enyl N-[(2S)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate is sourced from PubChem (CID 159239866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).