methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(4-nitrophenoxy)carbonylamino]propanoate

C23H19FN2O6 — CID 139720749

IUPACmethyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(4-nitrophenoxy)carbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(F)cc2)cc1)NC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19FN2O6/c1-31-22(27)21(25-23(28)32-20-12-10-19(11-13-20)26(29)30)14-15-2-4-16(5-3-15)17-6-8-18(24)9-7-17/h2-13,21H,14H2,1H3,(H,25,28)/t21-/m0/s1
InChIKeyCVBJWYPJTYNWDK-NRFANRHFSA-N
MW438.41 g/mol
LogP4.27
Rot. Bonds7

About methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(4-nitrophenoxy)carbonylamino]propanoate

methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(4-nitrophenoxy)carbonylamino]propanoate (PubChem CID 139720749) has the molecular formula C23H19FN2O6 and a molecular weight of 438.41 g/mol. Its IUPAC name is methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(4-nitrophenoxy)carbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(4-nitrophenoxy)carbonylamino]propanoate
PubChem CID139720749
Molecular FormulaC23H19FN2O6
Molecular Weight438.41 g/mol
Exact Mass438.12
IUPAC Namemethyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(4-nitrophenoxy)carbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(F)cc2)cc1)NC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19FN2O6/c1-31-22(27)21(25-23(28)32-20-12-10-19(11-13-20)26(29)30)14-15-2-4-16(5-3-15)17-6-8-18(24)9-7-17/h2-13,21H,14H2,1H3,(H,25,28)/t21-/m0/s1
InChIKeyCVBJWYPJTYNWDK-NRFANRHFSA-N
XLogP4.27
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
ethyl (2S)-2-[[(2S)-2-(1-adamantyloxycarbonylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoate
CID 140874867
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate
CID 159022172
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
(4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 154191344
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(4-nitrophenoxy)carbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(4-nitrophenoxy)carbonylamino]propanoate (CID 139720749) is methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(4-nitrophenoxy)carbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(4-nitrophenoxy)carbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(4-nitrophenoxy)carbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccc(F)cc2)cc1)NC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(4-nitrophenoxy)carbonylamino]propanoate?
The InChIKey is CVBJWYPJTYNWDK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H19FN2O6/c1-31-22(27)21(25-23(28)32-20-12-10-19(11-13-20)26(29)30)14-15-2-4-16(5-3-15)17-6-8-18(24)9-7-17/h2-13,21H,14H2,1H3,(H,25,28)/t21-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(4-nitrophenoxy)carbonylamino]propanoate?
methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(4-nitrophenoxy)carbonylamino]propanoate has a molecular weight of 438.41 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(4-nitrophenoxy)carbonylamino]propanoate is sourced from PubChem (CID 139720749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).