[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate;prop-1-en-2-yl carbonochloridate;2-trimethylsilylethoxymethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C36H68ClN3O13Si — CID 123543039

About [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate;prop-1-en-2-yl carbonochloridate;2-trimethylsilylethoxymethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate;prop-1-en-2-yl carbonochloridate;2-trimethylsilylethoxymethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 123543039) has the molecular formula C36H68ClN3O13Si and a molecular weight of 814.49 g/mol. Its IUPAC name is [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate;prop-1-en-2-yl carbonochloridate;2-trimethylsilylethoxymethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate;prop-1-en-2-yl carbonochloridate;2-trimethylsilylethoxymethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 123543039
• Molecular Formula: C36H68ClN3O13Si
• Molecular Weight: 814.49 g/mol
• Exact Mass: 813.42
• IUPAC Name: [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate;prop-1-en-2-yl carbonochloridate;2-trimethylsilylethoxymethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: C=C(C)OC(=O)Cl.CN[C@@H](CC(C)C)C(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(C)=O.C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)OCOCC[Si](C)(C)C
• InChI: InChI=1S/C17H32N2O5.C15H31NO6Si.C4H5ClO2/c1-10(2)9-13(18-8)15(21)23-12(4)14(11(3)20)19-16(22)24-17(5,6)7;1-11(17)12(16-14(19)22-15(2,3)4)13(18)21-10-20-8-9-23(5,6)7;1-3(2)7-4(5)6/h10,12-14,18H,9H2,1-8H3,(H,19,22);11-12,17H,8-10H2,1-7H3,(H,16,19);1H2,2H3/t12-,13+,14-;11-,12+;/m11./s1
• InChIKey: ZNYCRKDPRUHOKW-MFCXWEITSA-N
• XLogP: 6.05
• TPSA: 214.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.49
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate;prop-1-en-2-yl carbonochloridate;2-trimethylsilylethoxymethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate;prop-1-en-2-yl carbonochloridate;2-trimethylsilylethoxymethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 123543039) is [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate;prop-1-en-2-yl carbonochloridate;2-trimethylsilylethoxymethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate;prop-1-en-2-yl carbonochloridate;2-trimethylsilylethoxymethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate;prop-1-en-2-yl carbonochloridate;2-trimethylsilylethoxymethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is C=C(C)OC(=O)Cl.CN[C@@H](CC(C)C)C(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(C)=O.C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)OCOCC[Si](C)(C)C.

What is the InChIKey of [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate;prop-1-en-2-yl carbonochloridate;2-trimethylsilylethoxymethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is ZNYCRKDPRUHOKW-MFCXWEITSA-N. The full InChI is InChI=1S/C17H32N2O5.C15H31NO6Si.C4H5ClO2/c1-10(2)9-13(18-8)15(21)23-12(4)14(11(3)20)19-16(22)24-17(5,6)7;1-11(17)12(16-14(19)22-15(2,3)4)13(18)21-10-20-8-9-23(5,6)7;1-3(2)7-4(5)6/h10,12-14,18H,9H2,1-8H3,(H,19,22);11-12,17H,8-10H2,1-7H3,(H,16,19);1H2,2H3/t12-,13+,14-;11-,12+;/m11./s1.

What are the key properties of [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate;prop-1-en-2-yl carbonochloridate;2-trimethylsilylethoxymethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate;prop-1-en-2-yl carbonochloridate;2-trimethylsilylethoxymethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 814.49 g/mol, XLogP of 6.05, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentan-2-yl] (2S)-4-methyl-2-(methylamino)pentanoate;prop-1-en-2-yl carbonochloridate;2-trimethylsilylethoxymethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 123543039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).