(4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate

C21H22N2O7 — CID 11729363

IUPAC(4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate
SMILESCC(C)(C)OC(=O)N(CC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C21H22N2O7/c1-21(2,3)30-20(26)22(18(24)13-15-7-5-4-6-8-15)14-19(25)29-17-11-9-16(10-12-17)23(27)28/h4-12H,13-14H2,1-3H3
InChIKeyBGJNQAKDTVFUQX-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.51
Rot. Bonds6

About (4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate

(4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate (PubChem CID 11729363) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is (4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate
PubChem CID11729363
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name(4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate
SMILESCC(C)(C)OC(=O)N(CC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)Cc1ccccc1
InChIInChI=1S/C21H22N2O7/c1-21(2,3)30-20(26)22(18(24)13-15-7-5-4-6-8-15)14-19(25)29-17-11-9-16(10-12-17)23(27)28/h4-12H,13-14H2,1-3H3
InChIKeyBGJNQAKDTVFUQX-UHFFFAOYSA-N
XLogP3.51
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetic acid
CID 11109126
tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate
CID 10450911
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416
(4-nitrophenyl) 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate;toluene
CID 177225488
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292
3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one
CID 158264769
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
CID 163815010
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
(4-nitrophenyl) 2-benzylsulfanylacetate
CID 14410541
1-(4-nitrophenoxy)-3-phenylpropan-2-one
CID 61031518
(4-nitrophenyl) N-(2-methyl-1-phenylpropan-2-yl)carbamate
CID 59365414
[methyl-(2-phenylacetyl)amino] 4-nitrobenzoate
CID 11823167

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate?
The IUPAC name of (4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate (CID 11729363) is (4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate.
What is the SMILES notation for (4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate?
The canonical SMILES for (4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate is CC(C)(C)OC(=O)N(CC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)Cc1ccccc1.
What is the InChIKey of (4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate?
The InChIKey is BGJNQAKDTVFUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-21(2,3)30-20(26)22(18(24)13-15-7-5-4-6-8-15)14-19(25)29-17-11-9-16(10-12-17)23(27)28/h4-12H,13-14H2,1-3H3.
What are the key properties of (4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate?
(4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate has a molecular weight of 414.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate is sourced from PubChem (CID 11729363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).