tert-butyl N-[1-[(2,4-dinitroanilino)oxyamino]-3-phenylpropan-2-yl]carbamate

C20H25N5O7 — CID 143634588

IUPACtert-butyl N-[1-[(2,4-dinitroanilino)oxyamino]-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CNONc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Cc1ccccc1
InChIInChI=1S/C20H25N5O7/c1-20(2,3)31-19(26)22-15(11-14-7-5-4-6-8-14)13-21-32-23-17-10-9-16(24(27)28)12-18(17)25(29)30/h4-10,12,15,21,23H,11,13H2,1-3H3,(H,22,26)
InChIKeyLHIBDLVHJIBUSD-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.49
Rot. Bonds10

About tert-butyl N-[1-[(2,4-dinitroanilino)oxyamino]-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[(2,4-dinitroanilino)oxyamino]-3-phenylpropan-2-yl]carbamate (PubChem CID 143634588) has the molecular formula C20H25N5O7 and a molecular weight of 447.45 g/mol. Its IUPAC name is tert-butyl N-[1-[(2,4-dinitroanilino)oxyamino]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2,4-dinitroanilino)oxyamino]-3-phenylpropan-2-yl]carbamate
PubChem CID143634588
Molecular FormulaC20H25N5O7
Molecular Weight447.45 g/mol
Exact Mass447.18
IUPAC Nametert-butyl N-[1-[(2,4-dinitroanilino)oxyamino]-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CNONc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Cc1ccccc1
InChIInChI=1S/C20H25N5O7/c1-20(2,3)31-19(26)22-15(11-14-7-5-4-6-8-14)13-21-32-23-17-10-9-16(24(27)28)12-18(17)25(29)30/h4-10,12,15,21,23H,11,13H2,1-3H3,(H,22,26)
InChIKeyLHIBDLVHJIBUSD-UHFFFAOYSA-N
XLogP3.49
TPSA157.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate
CID 10768323
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462
tert-butyl N-[1-(2-methoxy-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 108767395
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
(2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid
CID 170439782
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propyl]cyclopropane-1-carboxylic acid
CID 121317806
tert-butyl N-[(2S)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10015626
tert-butyl N-(4-oxo-1-phenylbutan-2-yl)carbamate
CID 14804348
(4S)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-nitro-4-phenylmethoxyphenyl)pentanoic acid
CID 156904046
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]acetate
CID 122600516

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2,4-dinitroanilino)oxyamino]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2,4-dinitroanilino)oxyamino]-3-phenylpropan-2-yl]carbamate (CID 143634588) is tert-butyl N-[1-[(2,4-dinitroanilino)oxyamino]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2,4-dinitroanilino)oxyamino]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2,4-dinitroanilino)oxyamino]-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CNONc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Cc1ccccc1.
What is the InChIKey of tert-butyl N-[1-[(2,4-dinitroanilino)oxyamino]-3-phenylpropan-2-yl]carbamate?
The InChIKey is LHIBDLVHJIBUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O7/c1-20(2,3)31-19(26)22-15(11-14-7-5-4-6-8-14)13-21-32-23-17-10-9-16(24(27)28)12-18(17)25(29)30/h4-10,12,15,21,23H,11,13H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl N-[1-[(2,4-dinitroanilino)oxyamino]-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[(2,4-dinitroanilino)oxyamino]-3-phenylpropan-2-yl]carbamate has a molecular weight of 447.45 g/mol, XLogP of 3.49, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2,4-dinitroanilino)oxyamino]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 143634588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).