2-[(4-azidophenyl)methoxycarbonylamino]-2-methylpropanoic acid

C12H14N4O4 — CID 135300649

IUPAC2-[(4-azidophenyl)methoxycarbonylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)OCc1ccc(N=[N+]=[N-])cc1)C(=O)O
InChIInChI=1S/C12H14N4O4/c1-12(2,10(17)18)14-11(19)20-7-8-3-5-9(6-4-8)15-16-13/h3-6H,7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyCZTLPEDIPYQJMZ-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.72
Rot. Bonds5

About 2-[(4-azidophenyl)methoxycarbonylamino]-2-methylpropanoic acid

2-[(4-azidophenyl)methoxycarbonylamino]-2-methylpropanoic acid (PubChem CID 135300649) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-[(4-azidophenyl)methoxycarbonylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-azidophenyl)methoxycarbonylamino]-2-methylpropanoic acid
PubChem CID135300649
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name2-[(4-azidophenyl)methoxycarbonylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)OCc1ccc(N=[N+]=[N-])cc1)C(=O)O
InChIInChI=1S/C12H14N4O4/c1-12(2,10(17)18)14-11(19)20-7-8-3-5-9(6-4-8)15-16-13/h3-6H,7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyCZTLPEDIPYQJMZ-UHFFFAOYSA-N
XLogP2.72
TPSA124.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.72
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

2-[[(4-azidophenyl)methoxycarbonylamino]methoxy]acetic acid
CID 168986605
3-[(4-azidophenyl)methoxycarbonylamino]-4-(tert-butyldisulfanyl)butanoic acid
CID 137375797
(4-azidophenyl)methyl N-(4-chlorophenyl)carbamate
CID 10662163
(2R)-3-[(4-azidophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 132942303
2-methylsulfonylsulfanylethyl 2-[(4-azidophenyl)methoxycarbonylamino]acetate
CID 58185174
tert-butyl N-[6-[(4-azidophenyl)methoxycarbonylamino]hexan-2-yl]carbamate
CID 151486331
(4-azidophenyl)methyl N-(4-fluorophenyl)sulfanylcarbamate
CID 155004586
(2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
CID 122605093
2-amino-2-[(4-azidophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 150375671
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
benzyl 2-(4-azidophenyl)-3-methylbutanoate
CID 12798026
benzyl N-[1-[[(2S)-1-azido-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 71395445

Frequently Asked Questions

What is the IUPAC name of 2-[(4-azidophenyl)methoxycarbonylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-azidophenyl)methoxycarbonylamino]-2-methylpropanoic acid (CID 135300649) is 2-[(4-azidophenyl)methoxycarbonylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-azidophenyl)methoxycarbonylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-azidophenyl)methoxycarbonylamino]-2-methylpropanoic acid is CC(C)(NC(=O)OCc1ccc(N=[N+]=[N-])cc1)C(=O)O.
What is the InChIKey of 2-[(4-azidophenyl)methoxycarbonylamino]-2-methylpropanoic acid?
The InChIKey is CZTLPEDIPYQJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-12(2,10(17)18)14-11(19)20-7-8-3-5-9(6-4-8)15-16-13/h3-6H,7H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-[(4-azidophenyl)methoxycarbonylamino]-2-methylpropanoic acid?
2-[(4-azidophenyl)methoxycarbonylamino]-2-methylpropanoic acid has a molecular weight of 278.27 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-azidophenyl)methoxycarbonylamino]-2-methylpropanoic acid is sourced from PubChem (CID 135300649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).