(E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid

C9H14N4O4 — CID 122377550

IUPAC(E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)NC/C(=C\N=[N+]=[N-])C(=O)O
InChIInChI=1S/C9H14N4O4/c1-9(2,3)17-8(16)11-4-6(7(14)15)5-12-13-10/h5H,4H2,1-3H3,(H,11,16)(H,14,15)/b6-5+
InChIKeyBVHZPKXQWPGOTM-AATRIKPKSA-N
MW242.23 g/mol
LogP1.79
Rot. Bonds4

About (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid

(E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid (PubChem CID 122377550) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid
PubChem CID122377550
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name(E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)NC/C(=C\N=[N+]=[N-])C(=O)O
InChIInChI=1S/C9H14N4O4/c1-9(2,3)17-8(16)11-4-6(7(14)15)5-12-13-10/h5H,4H2,1-3H3,(H,11,16)(H,14,15)/b6-5+
InChIKeyBVHZPKXQWPGOTM-AATRIKPKSA-N
XLogP1.79
TPSA124.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.79
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid?
The IUPAC name of (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid (CID 122377550) is (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid is CC(C)(C)OC(=O)NC/C(=C\N=[N+]=[N-])C(=O)O.
What is the InChIKey of (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid?
The InChIKey is BVHZPKXQWPGOTM-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-9(2,3)17-8(16)11-4-6(7(14)15)5-12-13-10/h5H,4H2,1-3H3,(H,11,16)(H,14,15)/b6-5+.
What are the key properties of (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid?
(E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid has a molecular weight of 242.23 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 122377550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).