tert-butyl 5-amino-2-(2-nitroanilino)-5-oxopentanoate

C15H21N3O5 — CID 157356739

IUPACtert-butyl 5-amino-2-(2-nitroanilino)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)C(CCC(N)=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-15(2,3)23-14(20)11(8-9-13(16)19)17-10-6-4-5-7-12(10)18(21)22/h4-7,11,17H,8-9H2,1-3H3,(H2,16,19)
InChIKeyDMFVLYVTWFLKMI-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.98
Rot. Bonds7

About tert-butyl 5-amino-2-(2-nitroanilino)-5-oxopentanoate

tert-butyl 5-amino-2-(2-nitroanilino)-5-oxopentanoate (PubChem CID 157356739) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is tert-butyl 5-amino-2-(2-nitroanilino)-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-amino-2-(2-nitroanilino)-5-oxopentanoate
PubChem CID157356739
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Nametert-butyl 5-amino-2-(2-nitroanilino)-5-oxopentanoate
SMILESCC(C)(C)OC(=O)C(CCC(N)=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-15(2,3)23-14(20)11(8-9-13(16)19)17-10-6-4-5-7-12(10)18(21)22/h4-7,11,17H,8-9H2,1-3H3,(H2,16,19)
InChIKeyDMFVLYVTWFLKMI-UHFFFAOYSA-N
XLogP1.98
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
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 N-[1-(2-nitroanilino)propyl]carbamate
CID 175097352
tert-butyl 5-amino-6-hydroxy-2-(5-methyl-2-nitroanilino)-6-phenylhexanoate
CID 56984519
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate
CID 175198220
tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate
CID 142068924
3-methoxy-2-(2-nitroanilino)propanoic acid
CID 81077702
tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate
CID 129397779
ethyl 2-(2-nitroanilino)-3-phenylpropanoate
CID 175081818
4-methyl-2-(2-nitroanilino)pentanoic acid
CID 55207442
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
3-methyl-2-(2-nitroanilino)butanamide
CID 75429977
tert-butyl (2S)-4-methyl-2-[(3-nitro-2-pyridinyl)amino]pentanoate
CID 71565361
methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate
CID 102338756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-2-(2-nitroanilino)-5-oxopentanoate?
The IUPAC name of tert-butyl 5-amino-2-(2-nitroanilino)-5-oxopentanoate (CID 157356739) is tert-butyl 5-amino-2-(2-nitroanilino)-5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-amino-2-(2-nitroanilino)-5-oxopentanoate?
The canonical SMILES for tert-butyl 5-amino-2-(2-nitroanilino)-5-oxopentanoate is CC(C)(C)OC(=O)C(CCC(N)=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 5-amino-2-(2-nitroanilino)-5-oxopentanoate?
The InChIKey is DMFVLYVTWFLKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-15(2,3)23-14(20)11(8-9-13(16)19)17-10-6-4-5-7-12(10)18(21)22/h4-7,11,17H,8-9H2,1-3H3,(H2,16,19).
What are the key properties of tert-butyl 5-amino-2-(2-nitroanilino)-5-oxopentanoate?
tert-butyl 5-amino-2-(2-nitroanilino)-5-oxopentanoate has a molecular weight of 323.35 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-2-(2-nitroanilino)-5-oxopentanoate is sourced from PubChem (CID 157356739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).