tert-butyl 2-[(2-methylpropan-2-yl)oxyamino]-4-sulfanylbutanoate

C12H25NO3S — CID 174643474

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxyamino]-4-sulfanylbutanoate
SMILESCC(C)(C)ONC(CCS)C(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3S/c1-11(2,3)15-10(14)9(7-8-17)13-16-12(4,5)6/h9,13,17H,7-8H2,1-6H3
InChIKeyJQACPKBYPSQHQH-UHFFFAOYSA-N
MW263.40 g/mol
LogP2.34
Rot. Bonds5

About tert-butyl 2-[(2-methylpropan-2-yl)oxyamino]-4-sulfanylbutanoate

tert-butyl 2-[(2-methylpropan-2-yl)oxyamino]-4-sulfanylbutanoate (PubChem CID 174643474) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxyamino]-4-sulfanylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxyamino]-4-sulfanylbutanoate
PubChem CID174643474
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxyamino]-4-sulfanylbutanoate
SMILESCC(C)(C)ONC(CCS)C(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3S/c1-11(2,3)15-10(14)9(7-8-17)13-16-12(4,5)6/h9,13,17H,7-8H2,1-6H3
InChIKeyJQACPKBYPSQHQH-UHFFFAOYSA-N
XLogP2.34
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-4-(3-hydroxypropylsulfanyl)-2-[(2-methylpropan-2-yl)oxyamino]butanoate
CID 141281545
tert-butyl (2S)-2-methyl-3-sulfanylpropanoate
CID 22860483
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
tert-butyl (2S)-2-(methylamino)pentanoate
CID 143115703
tert-butyl (2R)-2-hydrazinylbutanoate
CID 140972061
tert-butyl (2S)-3-hydroxy-2-(methylamino)propanoate
CID 142791609
tert-butyl 2,6-bis(methylamino)hexanoate
CID 59397454
tert-butyl 4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87440029
(4S)-4-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58427308
5-hydroxy-2-[(2-methylpropan-2-yl)oxyamino]pentanoic acid
CID 19708159
tert-butyl 2-methyl-5-(methylamino)pentanoate
CID 174255913
tert-butyl 2,3-bis(methylamino)propanoate
CID 87548919

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxyamino]-4-sulfanylbutanoate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxyamino]-4-sulfanylbutanoate (CID 174643474) is tert-butyl 2-[(2-methylpropan-2-yl)oxyamino]-4-sulfanylbutanoate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxyamino]-4-sulfanylbutanoate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxyamino]-4-sulfanylbutanoate is CC(C)(C)ONC(CCS)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxyamino]-4-sulfanylbutanoate?
The InChIKey is JQACPKBYPSQHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-11(2,3)15-10(14)9(7-8-17)13-16-12(4,5)6/h9,13,17H,7-8H2,1-6H3.
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxyamino]-4-sulfanylbutanoate?
tert-butyl 2-[(2-methylpropan-2-yl)oxyamino]-4-sulfanylbutanoate has a molecular weight of 263.40 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxyamino]-4-sulfanylbutanoate is sourced from PubChem (CID 174643474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).