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

C15H29NO7S — CID 86625122

IUPACtert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCOS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO7S/c1-14(2,3)22-12(17)11(9-8-10-21-24(7,19)20)16-13(18)23-15(4,5)6/h11H,8-10H2,1-7H3,(H,16,18)/t11-/m0/s1
InChIKeyXUIYVZFJTBLKHM-NSHDSACASA-N
MW367.46 g/mol
LogP1.98
Rot. Bonds7

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

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate (PubChem CID 86625122) has the molecular formula C15H29NO7S and a molecular weight of 367.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
PubChem CID86625122
Molecular FormulaC15H29NO7S
Molecular Weight367.46 g/mol
Exact Mass367.17
IUPAC Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCOS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO7S/c1-14(2,3)22-12(17)11(9-8-10-21-24(7,19)20)16-13(18)23-15(4,5)6/h11H,8-10H2,1-7H3,(H,16,18)/t11-/m0/s1
InChIKeyXUIYVZFJTBLKHM-NSHDSACASA-N
XLogP1.98
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 51.98
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 tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate?
The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate (CID 86625122) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate is CC(C)(C)OC(=O)N[C@@H](CCCOS(C)(=O)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate?
The InChIKey is XUIYVZFJTBLKHM-NSHDSACASA-N. The full InChI is InChI=1S/C15H29NO7S/c1-14(2,3)22-12(17)11(9-8-10-21-24(7,19)20)16-13(18)23-15(4,5)6/h11H,8-10H2,1-7H3,(H,16,18)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate?
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate has a molecular weight of 367.46 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate is sourced from PubChem (CID 86625122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).