tert-butyl (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitro-3-phenylpropanoate

C19H28N2O6 — CID 140557328

IUPACtert-butyl (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitro-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1)[C@](C)(C(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C19H28N2O6/c1-17(2,3)26-15(22)19(7,21(24)25)14(13-11-9-8-10-12-13)20-16(23)27-18(4,5)6/h8-12,14H,1-7H3,(H,20,23)/t14?,19-/m1/s1
InChIKeyQUJSKHCZOQDUAJ-JANGERMGSA-N
MW380.44 g/mol
LogP3.63
Rot. Bonds5

About tert-butyl (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitro-3-phenylpropanoate

tert-butyl (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitro-3-phenylpropanoate (PubChem CID 140557328) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitro-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitro-3-phenylpropanoate
PubChem CID140557328
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Nametert-butyl (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitro-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1)[C@](C)(C(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C19H28N2O6/c1-17(2,3)26-15(22)19(7,21(24)25)14(13-11-9-8-10-12-13)20-16(23)27-18(4,5)6/h8-12,14H,1-7H3,(H,20,23)/t14?,19-/m1/s1
InChIKeyQUJSKHCZOQDUAJ-JANGERMGSA-N
XLogP3.63
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.63
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 (2R,3S)-3-(furan-2-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitropropanoate
CID 102521028
dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102476683
methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 11266852
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
(3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 121412414
tert-butyl N-[(1R,2S)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate
CID 102396655
tert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate
CID 102203556
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(1R,2S)-2-cyano-1,2-diphenylpropyl]carbamate
CID 101158097
tert-butyl N-[(1S)-1-(4-fluorophenyl)-2,2-dimethyl-3-oxo-3-phenylpropyl]carbamate
CID 134954977
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitro-3-phenylpropanoate?
The IUPAC name of tert-butyl (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitro-3-phenylpropanoate (CID 140557328) is tert-butyl (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitro-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitro-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitro-3-phenylpropanoate is CC(C)(C)OC(=O)NC(c1ccccc1)[C@](C)(C(=O)OC(C)(C)C)[N+](=O)[O-].
What is the InChIKey of tert-butyl (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitro-3-phenylpropanoate?
The InChIKey is QUJSKHCZOQDUAJ-JANGERMGSA-N. The full InChI is InChI=1S/C19H28N2O6/c1-17(2,3)26-15(22)19(7,21(24)25)14(13-11-9-8-10-12-13)20-16(23)27-18(4,5)6/h8-12,14H,1-7H3,(H,20,23)/t14?,19-/m1/s1.
What are the key properties of tert-butyl (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitro-3-phenylpropanoate?
tert-butyl (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitro-3-phenylpropanoate has a molecular weight of 380.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitro-3-phenylpropanoate is sourced from PubChem (CID 140557328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).