sodium;(2S)-2-azido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;azide

C8H13N6NaO4 — CID 157049531

IUPACsodium;(2S)-2-azido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;azide
SMILESCC(C)(C)OC(=O)C[C@H](N=[N+]=[N-])C(=O)O.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C8H13N3O4.N3.Na/c1-8(2,3)15-6(12)4-5(7(13)14)10-11-9;1-3-2;/h5H,4H2,1-3H3,(H,13,14);;/q;-1;+1/t5-;;/m0../s1
InChIKeyBRGUVLPPQRJJGC-XRIGFGBMSA-N
MW280.22 g/mol
LogP-0.65
Rot. Bonds4

About sodium;(2S)-2-azido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;azide

sodium;(2S)-2-azido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;azide (PubChem CID 157049531) has the molecular formula C8H13N6NaO4 and a molecular weight of 280.22 g/mol. Its IUPAC name is sodium;(2S)-2-azido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;azide.

Molecular Properties

Compound Namesodium;(2S)-2-azido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;azide
PubChem CID157049531
Molecular FormulaC8H13N6NaO4
Molecular Weight280.22 g/mol
Exact Mass280.09
IUPAC Namesodium;(2S)-2-azido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;azide
SMILESCC(C)(C)OC(=O)C[C@H](N=[N+]=[N-])C(=O)O.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C8H13N3O4.N3.Na/c1-8(2,3)15-6(12)4-5(7(13)14)10-11-9;1-3-2;/h5H,4H2,1-3H3,(H,13,14);;/q;-1;+1/t5-;;/m0../s1
InChIKeyBRGUVLPPQRJJGC-XRIGFGBMSA-N
XLogP-0.65
TPSA171.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 122408523
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
2-azido-3-hydroxypropanoic acid
CID 54415353
tert-butyl (3S)-3-azido-4-[[(2S,3R)-3-hydroxy-1-oxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]butan-2-yl]amino]-4-oxobutanoate
CID 71664757
CID 123197346
CID 123197346
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
(2S)-3-amino-2-azidopropanoic acid
CID 11579126
(2S)-2-azido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 66519979
2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158254830
tert-butyl (3R)-3-methylpentanoate
CID 158245009
2-azido-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,4-dimethyl-5-oxopentanoic acid;1-O-[2-[2-(2-azidoethoxy)ethoxy]ethyl] 5-O-tert-butyl 4-azido-2,2-dimethylpentanedioate
CID 123238672

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-azido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;azide?
The IUPAC name of sodium;(2S)-2-azido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;azide (CID 157049531) is sodium;(2S)-2-azido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;azide.
What is the SMILES notation for sodium;(2S)-2-azido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;azide?
The canonical SMILES for sodium;(2S)-2-azido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;azide is CC(C)(C)OC(=O)C[C@H](N=[N+]=[N-])C(=O)O.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;(2S)-2-azido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;azide?
The InChIKey is BRGUVLPPQRJJGC-XRIGFGBMSA-N. The full InChI is InChI=1S/C8H13N3O4.N3.Na/c1-8(2,3)15-6(12)4-5(7(13)14)10-11-9;1-3-2;/h5H,4H2,1-3H3,(H,13,14);;/q;-1;+1/t5-;;/m0../s1.
What are the key properties of sodium;(2S)-2-azido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;azide?
sodium;(2S)-2-azido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;azide has a molecular weight of 280.22 g/mol, XLogP of -0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2-azido-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;azide is sourced from PubChem (CID 157049531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).