methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate

C12H23NO7S — CID 141167793

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
SMILESCOC(=O)[C@H](CCCOS(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO7S/c1-12(2,3)20-11(15)13-9(10(14)18-4)7-6-8-19-21(5,16)17/h9H,6-8H2,1-5H3,(H,13,15)/t9-/m0/s1
InChIKeyORUNGPRBSLRFDE-VIFPVBQESA-N
MW325.38 g/mol
LogP0.81
Rot. Bonds7

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate (PubChem CID 141167793) has the molecular formula C12H23NO7S and a molecular weight of 325.38 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
PubChem CID141167793
Molecular FormulaC12H23NO7S
Molecular Weight325.38 g/mol
Exact Mass325.12
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
SMILESCOC(=O)[C@H](CCCOS(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO7S/c1-12(2,3)20-11(15)13-9(10(14)18-4)7-6-8-19-21(5,16)17/h9H,6-8H2,1-5H3,(H,13,15)/t9-/m0/s1
InChIKeyORUNGPRBSLRFDE-VIFPVBQESA-N
XLogP0.81
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate (CID 141167793) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate is COC(=O)[C@H](CCCOS(C)(=O)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate?
The InChIKey is ORUNGPRBSLRFDE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23NO7S/c1-12(2,3)20-11(15)13-9(10(14)18-4)7-6-8-19-21(5,16)17/h9H,6-8H2,1-5H3,(H,13,15)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate has a molecular weight of 325.38 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate is sourced from PubChem (CID 141167793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).