4-O-tert-butyl 1-O-[3-(4-nitro-3-prop-2-enoylphenoxy)propyl] (2S)-2-aminobutanedioate

C20H26N2O8 — CID 67604010

IUPAC4-O-tert-butyl 1-O-[3-(4-nitro-3-prop-2-enoylphenoxy)propyl] (2S)-2-aminobutanedioate
SMILESC=CC(=O)c1cc(OCCCOC(=O)[C@@H](N)CC(=O)OC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H26N2O8/c1-5-17(23)14-11-13(7-8-16(14)22(26)27)28-9-6-10-29-19(25)15(21)12-18(24)30-20(2,3)4/h5,7-8,11,15H,1,6,9-10,12,21H2,2-4H3/t15-/m0/s1
InChIKeyZRVNQOQHQJZAQU-HNNXBMFYSA-N
MW422.43 g/mol
LogP2.33
Rot. Bonds11

About 4-O-tert-butyl 1-O-[3-(4-nitro-3-prop-2-enoylphenoxy)propyl] (2S)-2-aminobutanedioate

4-O-tert-butyl 1-O-[3-(4-nitro-3-prop-2-enoylphenoxy)propyl] (2S)-2-aminobutanedioate (PubChem CID 67604010) has the molecular formula C20H26N2O8 and a molecular weight of 422.43 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[3-(4-nitro-3-prop-2-enoylphenoxy)propyl] (2S)-2-aminobutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[3-(4-nitro-3-prop-2-enoylphenoxy)propyl] (2S)-2-aminobutanedioate
PubChem CID67604010
Molecular FormulaC20H26N2O8
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Name4-O-tert-butyl 1-O-[3-(4-nitro-3-prop-2-enoylphenoxy)propyl] (2S)-2-aminobutanedioate
SMILESC=CC(=O)c1cc(OCCCOC(=O)[C@@H](N)CC(=O)OC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H26N2O8/c1-5-17(23)14-11-13(7-8-16(14)22(26)27)28-9-6-10-29-19(25)15(21)12-18(24)30-20(2,3)4/h5,7-8,11,15H,1,6,9-10,12,21H2,2-4H3/t15-/m0/s1
InChIKeyZRVNQOQHQJZAQU-HNNXBMFYSA-N
XLogP2.33
TPSA148.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-O-tert-butyl 1-O-[3-(4-nitro-3-prop-2-enoylphenoxy)propyl] (2S)-2-aminobutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[3-(4-nitro-3-prop-2-enoylphenoxy)propyl] (2S)-2-aminobutanedioate (CID 67604010) is 4-O-tert-butyl 1-O-[3-(4-nitro-3-prop-2-enoylphenoxy)propyl] (2S)-2-aminobutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[3-(4-nitro-3-prop-2-enoylphenoxy)propyl] (2S)-2-aminobutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[3-(4-nitro-3-prop-2-enoylphenoxy)propyl] (2S)-2-aminobutanedioate is C=CC(=O)c1cc(OCCCOC(=O)[C@@H](N)CC(=O)OC(C)(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 4-O-tert-butyl 1-O-[3-(4-nitro-3-prop-2-enoylphenoxy)propyl] (2S)-2-aminobutanedioate?
The InChIKey is ZRVNQOQHQJZAQU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N2O8/c1-5-17(23)14-11-13(7-8-16(14)22(26)27)28-9-6-10-29-19(25)15(21)12-18(24)30-20(2,3)4/h5,7-8,11,15H,1,6,9-10,12,21H2,2-4H3/t15-/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-[3-(4-nitro-3-prop-2-enoylphenoxy)propyl] (2S)-2-aminobutanedioate?
4-O-tert-butyl 1-O-[3-(4-nitro-3-prop-2-enoylphenoxy)propyl] (2S)-2-aminobutanedioate has a molecular weight of 422.43 g/mol, XLogP of 2.33, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[3-(4-nitro-3-prop-2-enoylphenoxy)propyl] (2S)-2-aminobutanedioate is sourced from PubChem (CID 67604010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).