2-[(2-methylpropan-2-yl)oxycarbonylamino]oxybutanoic acid

C9H17NO5 — CID 102304074

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]oxybutanoic acid
SMILESCCC(ONC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H17NO5/c1-5-6(7(11)12)15-10-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)
InChIKeyUVICAYZJMWKYOK-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.31
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxybutanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]oxybutanoic acid (PubChem CID 102304074) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxybutanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]oxybutanoic acid
PubChem CID102304074
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]oxybutanoic acid
SMILESCCC(ONC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H17NO5/c1-5-6(7(11)12)15-10-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)
InChIKeyUVICAYZJMWKYOK-UHFFFAOYSA-N
XLogP1.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
tert-butyl N-(1-aminopentan-2-yloxy)carbamate
CID 105472725
tert-butyl N-[(1R)-1-aminopropyl]carbamate
CID 45092381
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
(2S)-3,3-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154966120
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
(2R)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
CID 138683443
tert-butyl N-(1-hydroxy-4-methylpentan-2-yl)oxycarbamate
CID 105492969
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
tert-butyl N-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxyheptoxy]carbamate
CID 90296833
2-(butan-2-ylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 143350838
tert-butyl N-ethylcarbamate;hydroxylamine
CID 21286916

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxybutanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxybutanoic acid (CID 102304074) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxybutanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxybutanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxybutanoic acid is CCC(ONC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxybutanoic acid?
The InChIKey is UVICAYZJMWKYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5/c1-5-6(7(11)12)15-10-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,10,13)(H,11,12).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxybutanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxybutanoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxybutanoic acid is sourced from PubChem (CID 102304074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).