tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-2-(2-nitrophenyl)-1-oxopropan-2-yl]carbamate

C19H27N3O7 — CID 54577862

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-2-(2-nitrophenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@](C)(C=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H27N3O7/c1-17(2,3)28-15(24)20-21(16(25)29-18(4,5)6)19(7,12-23)13-10-8-9-11-14(13)22(26)27/h8-12H,1-7H3,(H,20,24)/t19-/m1/s1
InChIKeyVTXUZRVZFNCPFH-LJQANCHMSA-N
MW409.44 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-2-(2-nitrophenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-2-(2-nitrophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 54577862) has the molecular formula C19H27N3O7 and a molecular weight of 409.44 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-2-(2-nitrophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-2-(2-nitrophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID54577862
Molecular FormulaC19H27N3O7
Molecular Weight409.44 g/mol
Exact Mass409.18
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-2-(2-nitrophenyl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@](C)(C=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H27N3O7/c1-17(2,3)28-15(24)20-21(16(25)29-18(4,5)6)19(7,12-23)13-10-8-9-11-14(13)22(26)27/h8-12H,1-7H3,(H,20,24)/t19-/m1/s1
InChIKeyVTXUZRVZFNCPFH-LJQANCHMSA-N
XLogP3.69
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(2R,3S)-3-tert-butylsulfanyl-2-methyl-1-oxopentan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-2-(2-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-2-(2-nitrophenyl)-1-oxopropan-2-yl]carbamate (CID 54577862) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-2-(2-nitrophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-2-(2-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-2-(2-nitrophenyl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@](C)(C=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-2-(2-nitrophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is VTXUZRVZFNCPFH-LJQANCHMSA-N. The full InChI is InChI=1S/C19H27N3O7/c1-17(2,3)28-15(24)20-21(16(25)29-18(4,5)6)19(7,12-23)13-10-8-9-11-14(13)22(26)27/h8-12H,1-7H3,(H,20,24)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-2-(2-nitrophenyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-2-(2-nitrophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 409.44 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-2-(2-nitrophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54577862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).