(4-nitrophenyl) 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate;toluene

C23H29N3O7 — CID 177225488

IUPAC(4-nitrophenyl) 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate;toluene
SMILESCN(CC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)CNC(=O)OC(C)(C)C.Cc1ccccc1
InChIInChI=1S/C16H21N3O7.C7H8/c1-16(2,3)26-15(22)17-9-13(20)18(4)10-14(21)25-12-7-5-11(6-8-12)19(23)24;1-7-5-3-2-4-6-7/h5-8H,9-10H2,1-4H3,(H,17,22);2-6H,1H3
InChIKeyQQEXXPKILOKYGL-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.48
Rot. Bonds6

About (4-nitrophenyl) 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate;toluene

(4-nitrophenyl) 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate;toluene (PubChem CID 177225488) has the molecular formula C23H29N3O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is (4-nitrophenyl) 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate;toluene.

Molecular Properties

Compound Name(4-nitrophenyl) 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate;toluene
PubChem CID177225488
Molecular FormulaC23H29N3O7
Molecular Weight459.50 g/mol
Exact Mass459.20
IUPAC Name(4-nitrophenyl) 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate;toluene
SMILESCN(CC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)CNC(=O)OC(C)(C)C.Cc1ccccc1
InChIInChI=1S/C16H21N3O7.C7H8/c1-16(2,3)26-15(22)17-9-13(20)18(4)10-14(21)25-12-7-5-11(6-8-12)19(23)24;1-7-5-3-2-4-6-7/h5-8H,9-10H2,1-4H3,(H,17,22);2-6H,1H3
InChIKeyQQEXXPKILOKYGL-UHFFFAOYSA-N
XLogP3.48
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
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

(4-nitrophenyl) 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetate
CID 11729363
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol
CID 70405485
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
tert-butyl N-[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl]carbamate
CID 118158794
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
(4-nitrophenyl) N-[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 100940890
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 66894084
(4-nitrophenyl) 2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]acetate
CID 66628889
2-[[2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoacetyl]amino]acetic acid
CID 141232327
naphthalen-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 57153097

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate;toluene?
The IUPAC name of (4-nitrophenyl) 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate;toluene (CID 177225488) is (4-nitrophenyl) 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate;toluene.
What is the SMILES notation for (4-nitrophenyl) 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate;toluene?
The canonical SMILES for (4-nitrophenyl) 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate;toluene is CN(CC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)CNC(=O)OC(C)(C)C.Cc1ccccc1.
What is the InChIKey of (4-nitrophenyl) 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate;toluene?
The InChIKey is QQEXXPKILOKYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O7.C7H8/c1-16(2,3)26-15(22)17-9-13(20)18(4)10-14(21)25-12-7-5-11(6-8-12)19(23)24;1-7-5-3-2-4-6-7/h5-8H,9-10H2,1-4H3,(H,17,22);2-6H,1H3.
What are the key properties of (4-nitrophenyl) 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate;toluene?
(4-nitrophenyl) 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate;toluene has a molecular weight of 459.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate;toluene is sourced from PubChem (CID 177225488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).