4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C9H16N4O4 — CID 18423821

IUPAC4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CCN=[N+]=[N-])C(=O)O
InChIInChI=1S/C9H16N4O4/c1-9(2,3)17-8(16)12-6(7(14)15)4-5-11-13-10/h6H,4-5H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyIHUIGGNXSPZEEI-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.66
Rot. Bonds5

About 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 18423821) has the molecular formula C9H16N4O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID18423821
Molecular FormulaC9H16N4O4
Molecular Weight244.25 g/mol
Exact Mass244.12
IUPAC Name4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CCN=[N+]=[N-])C(=O)O
InChIInChI=1S/C9H16N4O4/c1-9(2,3)17-8(16)12-6(7(14)15)4-5-11-13-10/h6H,4-5H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyIHUIGGNXSPZEEI-UHFFFAOYSA-N
XLogP1.66
TPSA124.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.66
H-Bond Donors ≤ 52
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

methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23385789
(2S)-6-(2-diazohydrazinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 131726550
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
tert-butyl 4-azido-2-methylbutanoate
CID 150269304
(2S)-2-[(2-azidoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 101413014
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
methyl (2S,3R)-5-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10989838
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid
CID 118615065
(2S)-5-(carboxymethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10613321
(2S)-5-(1-carboxyethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10709470
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid
CID 167726879

Frequently Asked Questions

What is the IUPAC name of 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 18423821) is 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(CCN=[N+]=[N-])C(=O)O.
What is the InChIKey of 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is IHUIGGNXSPZEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O4/c1-9(2,3)17-8(16)12-6(7(14)15)4-5-11-13-10/h6H,4-5H2,1-3H3,(H,12,16)(H,14,15).
What are the key properties of 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 244.25 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 18423821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).