3-(4-nitro-3-prop-2-enoylphenoxy)propyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C20H26N2O8 — CID 54323893

IUPAC3-(4-nitro-3-prop-2-enoylphenoxy)propyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC=CC(=O)c1cc(OCCCOC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H26N2O8/c1-6-17(23)15-12-14(8-9-16(15)22(26)27)28-10-7-11-29-18(24)13(2)21-19(25)30-20(3,4)5/h6,8-9,12-13H,1,7,10-11H2,2-5H3,(H,21,25)/t13-/m0/s1
InChIKeySTOGBMWZOSXGBU-ZDUSSCGKSA-N
MW422.43 g/mol
LogP3.19
Rot. Bonds10

About 3-(4-nitro-3-prop-2-enoylphenoxy)propyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

3-(4-nitro-3-prop-2-enoylphenoxy)propyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 54323893) has the molecular formula C20H26N2O8 and a molecular weight of 422.43 g/mol. Its IUPAC name is 3-(4-nitro-3-prop-2-enoylphenoxy)propyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name3-(4-nitro-3-prop-2-enoylphenoxy)propyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID54323893
Molecular FormulaC20H26N2O8
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Name3-(4-nitro-3-prop-2-enoylphenoxy)propyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC=CC(=O)c1cc(OCCCOC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H26N2O8/c1-6-17(23)15-12-14(8-9-16(15)22(26)27)28-10-7-11-29-18(24)13(2)21-19(25)30-20(3,4)5/h6,8-9,12-13H,1,7,10-11H2,2-5H3,(H,21,25)/t13-/m0/s1
InChIKeySTOGBMWZOSXGBU-ZDUSSCGKSA-N
XLogP3.19
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-nitro-3-prop-2-enoylphenoxy)propyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 3-(4-nitro-3-prop-2-enoylphenoxy)propyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 54323893) is 3-(4-nitro-3-prop-2-enoylphenoxy)propyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for 3-(4-nitro-3-prop-2-enoylphenoxy)propyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for 3-(4-nitro-3-prop-2-enoylphenoxy)propyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C=CC(=O)c1cc(OCCCOC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(4-nitro-3-prop-2-enoylphenoxy)propyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is STOGBMWZOSXGBU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H26N2O8/c1-6-17(23)15-12-14(8-9-16(15)22(26)27)28-10-7-11-29-18(24)13(2)21-19(25)30-20(3,4)5/h6,8-9,12-13H,1,7,10-11H2,2-5H3,(H,21,25)/t13-/m0/s1.
What are the key properties of 3-(4-nitro-3-prop-2-enoylphenoxy)propyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
3-(4-nitro-3-prop-2-enoylphenoxy)propyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 422.43 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitro-3-prop-2-enoylphenoxy)propyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 54323893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).