tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate

C20H22N2O6 — CID 66953158

IUPACtert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)NC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O6/c1-20(2,3)28-18(23)17(13-14-7-5-4-6-8-14)21-19(24)27-16-11-9-15(10-12-16)22(25)26/h4-12,17H,13H2,1-3H3,(H,21,24)
InChIKeyZWJFAMDJIZMZPJ-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.64
Rot. Bonds6

About tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate

tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate (PubChem CID 66953158) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
PubChem CID66953158
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Nametert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccccc1)NC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O6/c1-20(2,3)28-18(23)17(13-14-7-5-4-6-8-14)21-19(24)27-16-11-9-15(10-12-16)22(25)26/h4-12,17H,13H2,1-3H3,(H,21,24)
InChIKeyZWJFAMDJIZMZPJ-UHFFFAOYSA-N
XLogP3.64
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.64
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 3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenoxy)carbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 135134561
(4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 154191344
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
(4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate
CID 10768323
methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(4-nitrophenoxy)carbonylamino]propanoate
CID 139720749
(4-methylsulfanylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10992714
(4-nitrophenyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoate
CID 133126627
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
tert-butyl (2S)-2-[[(2S)-4-methyl-2-[(4-nitrophenyl)carbamoylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 10304245

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate (CID 66953158) is tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate is CC(C)(C)OC(=O)C(Cc1ccccc1)NC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate?
The InChIKey is ZWJFAMDJIZMZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-20(2,3)28-18(23)17(13-14-7-5-4-6-8-14)21-19(24)27-16-11-9-15(10-12-16)22(25)26/h4-12,17H,13H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate?
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate has a molecular weight of 386.40 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 66953158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).