tert-butyl (2S)-4-(3-hydroxypropylsulfanyl)-2-[(2-methylpropan-2-yl)oxyamino]butanoate

C15H31NO4S — CID 141281545

IUPACtert-butyl (2S)-4-(3-hydroxypropylsulfanyl)-2-[(2-methylpropan-2-yl)oxyamino]butanoate
SMILESCC(C)(C)ON[C@@H](CCSCCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C15H31NO4S/c1-14(2,3)19-13(18)12(16-20-15(4,5)6)8-11-21-10-7-9-17/h12,16-17H,7-11H2,1-6H3/t12-/m0/s1
InChIKeyCJEZVYHKWATRHX-LBPRGKRZSA-N
MW321.48 g/mol
LogP2.52
Rot. Bonds9

About tert-butyl (2S)-4-(3-hydroxypropylsulfanyl)-2-[(2-methylpropan-2-yl)oxyamino]butanoate

tert-butyl (2S)-4-(3-hydroxypropylsulfanyl)-2-[(2-methylpropan-2-yl)oxyamino]butanoate (PubChem CID 141281545) has the molecular formula C15H31NO4S and a molecular weight of 321.48 g/mol. Its IUPAC name is tert-butyl (2S)-4-(3-hydroxypropylsulfanyl)-2-[(2-methylpropan-2-yl)oxyamino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(3-hydroxypropylsulfanyl)-2-[(2-methylpropan-2-yl)oxyamino]butanoate
PubChem CID141281545
Molecular FormulaC15H31NO4S
Molecular Weight321.48 g/mol
Exact Mass321.20
IUPAC Nametert-butyl (2S)-4-(3-hydroxypropylsulfanyl)-2-[(2-methylpropan-2-yl)oxyamino]butanoate
SMILESCC(C)(C)ON[C@@H](CCSCCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C15H31NO4S/c1-14(2,3)19-13(18)12(16-20-15(4,5)6)8-11-21-10-7-9-17/h12,16-17H,7-11H2,1-6H3/t12-/m0/s1
InChIKeyCJEZVYHKWATRHX-LBPRGKRZSA-N
XLogP2.52
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.48
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(3-hydroxypropylsulfanyl)-2-[(2-methylpropan-2-yl)oxyamino]butanoate?
The IUPAC name of tert-butyl (2S)-4-(3-hydroxypropylsulfanyl)-2-[(2-methylpropan-2-yl)oxyamino]butanoate (CID 141281545) is tert-butyl (2S)-4-(3-hydroxypropylsulfanyl)-2-[(2-methylpropan-2-yl)oxyamino]butanoate.
What is the SMILES notation for tert-butyl (2S)-4-(3-hydroxypropylsulfanyl)-2-[(2-methylpropan-2-yl)oxyamino]butanoate?
The canonical SMILES for tert-butyl (2S)-4-(3-hydroxypropylsulfanyl)-2-[(2-methylpropan-2-yl)oxyamino]butanoate is CC(C)(C)ON[C@@H](CCSCCCO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-(3-hydroxypropylsulfanyl)-2-[(2-methylpropan-2-yl)oxyamino]butanoate?
The InChIKey is CJEZVYHKWATRHX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H31NO4S/c1-14(2,3)19-13(18)12(16-20-15(4,5)6)8-11-21-10-7-9-17/h12,16-17H,7-11H2,1-6H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(3-hydroxypropylsulfanyl)-2-[(2-methylpropan-2-yl)oxyamino]butanoate?
tert-butyl (2S)-4-(3-hydroxypropylsulfanyl)-2-[(2-methylpropan-2-yl)oxyamino]butanoate has a molecular weight of 321.48 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(3-hydroxypropylsulfanyl)-2-[(2-methylpropan-2-yl)oxyamino]butanoate is sourced from PubChem (CID 141281545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).