tert-butyl N-[(1S)-1-(1-hydroxycyclopentyl)-2-methylpropyl]carbamate;methane;methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxolane;sulfane

C30H64N2O8S2 — CID 167646772

About tert-butyl N-[(1S)-1-(1-hydroxycyclopentyl)-2-methylpropyl]carbamate;methane;methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxolane;sulfane

tert-butyl N-[(1S)-1-(1-hydroxycyclopentyl)-2-methylpropyl]carbamate;methane;methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxolane;sulfane (PubChem CID 167646772) has the molecular formula C30H64N2O8S2 and a molecular weight of 644.98 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(1-hydroxycyclopentyl)-2-methylpropyl]carbamate;methane;methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxolane;sulfane.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-(1-hydroxycyclopentyl)-2-methylpropyl]carbamate;methane;methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxolane;sulfane
• PubChem CID: 167646772
• Molecular Formula: C30H64N2O8S2
• Molecular Weight: 644.98 g/mol
• Exact Mass: 644.41
• IUPAC Name: tert-butyl N-[(1S)-1-(1-hydroxycyclopentyl)-2-methylpropyl]carbamate;methane;methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxolane;sulfane
• SMILES: C.C1CCOC1.CC(C)[C@H](NC(=O)OC(C)(C)C)C1(O)CCCC1.COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.S.S
• InChI: InChI=1S/C14H27NO3.C11H21NO4.C4H8O.CH4.2H2S/c1-10(2)11(14(17)8-6-7-9-14)15-12(16)18-13(3,4)5;1-7(2)8(9(13)15-6)12-10(14)16-11(3,4)5;1-2-4-5-3-1;;;/h10-11,17H,6-9H2,1-5H3,(H,15,16);7-8H,1-6H3,(H,12,14);1-4H2;1H4;2*1H2/t11-;8-;;;;/m00..../s1
• InChIKey: PZGLDBTZPBRKQZ-JEQUAPBSSA-N
• XLogP: 6.21
• TPSA: 132.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.98
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(1-hydroxycyclopentyl)-2-methylpropyl]carbamate;methane;methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxolane;sulfane?

The IUPAC name of tert-butyl N-[(1S)-1-(1-hydroxycyclopentyl)-2-methylpropyl]carbamate;methane;methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxolane;sulfane (CID 167646772) is tert-butyl N-[(1S)-1-(1-hydroxycyclopentyl)-2-methylpropyl]carbamate;methane;methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxolane;sulfane.

What is the SMILES notation for tert-butyl N-[(1S)-1-(1-hydroxycyclopentyl)-2-methylpropyl]carbamate;methane;methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxolane;sulfane?

The canonical SMILES for tert-butyl N-[(1S)-1-(1-hydroxycyclopentyl)-2-methylpropyl]carbamate;methane;methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxolane;sulfane is C.C1CCOC1.CC(C)[C@H](NC(=O)OC(C)(C)C)C1(O)CCCC1.COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.S.S.

What is the InChIKey of tert-butyl N-[(1S)-1-(1-hydroxycyclopentyl)-2-methylpropyl]carbamate;methane;methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxolane;sulfane?

The InChIKey is PZGLDBTZPBRKQZ-JEQUAPBSSA-N. The full InChI is InChI=1S/C14H27NO3.C11H21NO4.C4H8O.CH4.2H2S/c1-10(2)11(14(17)8-6-7-9-14)15-12(16)18-13(3,4)5;1-7(2)8(9(13)15-6)12-10(14)16-11(3,4)5;1-2-4-5-3-1;;;/h10-11,17H,6-9H2,1-5H3,(H,15,16);7-8H,1-6H3,(H,12,14);1-4H2;1H4;2*1H2/t11-;8-;;;;/m00..../s1.

What are the key properties of tert-butyl N-[(1S)-1-(1-hydroxycyclopentyl)-2-methylpropyl]carbamate;methane;methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxolane;sulfane?

tert-butyl N-[(1S)-1-(1-hydroxycyclopentyl)-2-methylpropyl]carbamate;methane;methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxolane;sulfane has a molecular weight of 644.98 g/mol, XLogP of 6.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-(1-hydroxycyclopentyl)-2-methylpropyl]carbamate;methane;methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;oxolane;sulfane is sourced from PubChem (CID 167646772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).