2-[(2S)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrobenzoic acid

C21H23FN2O6 — CID 150589961

IUPAC2-[(2S)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrobenzoic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(c1ccc(F)cc1)c1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C21H23FN2O6/c1-12(23-20(27)30-21(2,3)4)18(13-5-7-14(22)8-6-13)17-11-15(24(28)29)9-10-16(17)19(25)26/h5-12,18H,1-4H3,(H,23,27)(H,25,26)/t12-,18?/m0/s1
InChIKeyIPQUHXMUWZWVNH-RSXQAXDFSA-N
MW418.42 g/mol
LogP4.48
Rot. Bonds6

About 2-[(2S)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrobenzoic acid

2-[(2S)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrobenzoic acid (PubChem CID 150589961) has the molecular formula C21H23FN2O6 and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[(2S)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2S)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrobenzoic acid
PubChem CID150589961
Molecular FormulaC21H23FN2O6
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name2-[(2S)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrobenzoic acid
SMILESC[C@H](NC(=O)OC(C)(C)C)C(c1ccc(F)cc1)c1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C21H23FN2O6/c1-12(23-20(27)30-21(2,3)4)18(13-5-7-14(22)8-6-13)17-11-15(24(28)29)9-10-16(17)19(25)26/h5-12,18H,1-4H3,(H,23,27)(H,25,26)/t12-,18?/m0/s1
InChIKeyIPQUHXMUWZWVNH-RSXQAXDFSA-N
XLogP4.48
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-[(2S)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrobenzoic acid?
The IUPAC name of 2-[(2S)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrobenzoic acid (CID 150589961) is 2-[(2S)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[(2S)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrobenzoic acid?
The canonical SMILES for 2-[(2S)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrobenzoic acid is C[C@H](NC(=O)OC(C)(C)C)C(c1ccc(F)cc1)c1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-[(2S)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrobenzoic acid?
The InChIKey is IPQUHXMUWZWVNH-RSXQAXDFSA-N. The full InChI is InChI=1S/C21H23FN2O6/c1-12(23-20(27)30-21(2,3)4)18(13-5-7-14(22)8-6-13)17-11-15(24(28)29)9-10-16(17)19(25)26/h5-12,18H,1-4H3,(H,23,27)(H,25,26)/t12-,18?/m0/s1.
What are the key properties of 2-[(2S)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrobenzoic acid?
2-[(2S)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrobenzoic acid has a molecular weight of 418.42 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-nitrobenzoic acid is sourced from PubChem (CID 150589961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).