tert-butyl (3S)-4-hydroxy-3-(hydroxyamino)-2-oxobutanoate

C8H15NO5 — CID 88982899

IUPACtert-butyl (3S)-4-hydroxy-3-(hydroxyamino)-2-oxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)[C@H](CO)NO
InChIInChI=1S/C8H15NO5/c1-8(2,3)14-7(12)6(11)5(4-10)9-13/h5,9-10,13H,4H2,1-3H3/t5-/m0/s1
InChIKeyQHIKSNXREDLRHX-YFKPBYRVSA-N
MW205.21 g/mol
LogP-0.76
Rot. Bonds4

About tert-butyl (3S)-4-hydroxy-3-(hydroxyamino)-2-oxobutanoate

tert-butyl (3S)-4-hydroxy-3-(hydroxyamino)-2-oxobutanoate (PubChem CID 88982899) has the molecular formula C8H15NO5 and a molecular weight of 205.21 g/mol. Its IUPAC name is tert-butyl (3S)-4-hydroxy-3-(hydroxyamino)-2-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-hydroxy-3-(hydroxyamino)-2-oxobutanoate
PubChem CID88982899
Molecular FormulaC8H15NO5
Molecular Weight205.21 g/mol
Exact Mass205.10
IUPAC Nametert-butyl (3S)-4-hydroxy-3-(hydroxyamino)-2-oxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)[C@H](CO)NO
InChIInChI=1S/C8H15NO5/c1-8(2,3)14-7(12)6(11)5(4-10)9-13/h5,9-10,13H,4H2,1-3H3/t5-/m0/s1
InChIKeyQHIKSNXREDLRHX-YFKPBYRVSA-N
XLogP-0.76
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate
CID 118428762
tert-butyl (2S)-3-hydroxy-2-(methylamino)propanoate
CID 142791609
tert-butyl N-[(2R)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate
CID 87558504
tert-butyl 2-(ethylamino)-3-hydroxypropanoate
CID 146238971
tert-butyl 3-bromo-2-oxobutanoate
CID 23470149
CID 88977246
CID 88977246
tert-butyl (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutanoate
CID 175707913
tert-butyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate
CID 174668046
ditert-butyl (3S)-3-amino-2-oxopentanedioate
CID 175802480
2-methylprop-2-enyl (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 24766111
tert-butyl N-[3-hydroxy-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]carbamate
CID 22253941
ditert-butyl oxalate;hydrazine
CID 88669499

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-hydroxy-3-(hydroxyamino)-2-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-hydroxy-3-(hydroxyamino)-2-oxobutanoate (CID 88982899) is tert-butyl (3S)-4-hydroxy-3-(hydroxyamino)-2-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-hydroxy-3-(hydroxyamino)-2-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-hydroxy-3-(hydroxyamino)-2-oxobutanoate is CC(C)(C)OC(=O)C(=O)[C@H](CO)NO.
What is the InChIKey of tert-butyl (3S)-4-hydroxy-3-(hydroxyamino)-2-oxobutanoate?
The InChIKey is QHIKSNXREDLRHX-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H15NO5/c1-8(2,3)14-7(12)6(11)5(4-10)9-13/h5,9-10,13H,4H2,1-3H3/t5-/m0/s1.
What are the key properties of tert-butyl (3S)-4-hydroxy-3-(hydroxyamino)-2-oxobutanoate?
tert-butyl (3S)-4-hydroxy-3-(hydroxyamino)-2-oxobutanoate has a molecular weight of 205.21 g/mol, XLogP of -0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-hydroxy-3-(hydroxyamino)-2-oxobutanoate is sourced from PubChem (CID 88982899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).