4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate

C22H32N4O11 — CID 86651439

IUPAC4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C22H32N4O11/c1-22(2,3)37-20(28)23-13-5-4-8-18(19(27)34-14-6-7-15-35-26(32)33)24-21(29)36-17-11-9-16(10-12-17)25(30)31/h9-12,18H,4-8,13-15H2,1-3H3,(H,23,28)(H,24,29)/t18-/m0/s1
InChIKeyNHQIGXBMUCFMPC-SFHVURJKSA-N
MW528.52 g/mol
LogP3.28
Rot. Bonds15

About 4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate

4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate (PubChem CID 86651439) has the molecular formula C22H32N4O11 and a molecular weight of 528.52 g/mol. Its IUPAC name is 4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate.

Molecular Properties

Compound Name4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate
PubChem CID86651439
Molecular FormulaC22H32N4O11
Molecular Weight528.52 g/mol
Exact Mass528.21
IUPAC Name4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C22H32N4O11/c1-22(2,3)37-20(28)23-13-5-4-8-18(19(27)34-14-6-7-15-35-26(32)33)24-21(29)36-17-11-9-16(10-12-17)25(30)31/h9-12,18H,4-8,13-15H2,1-3H3,(H,23,28)(H,24,29)/t18-/m0/s1
InChIKeyNHQIGXBMUCFMPC-SFHVURJKSA-N
XLogP3.28
TPSA198.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitrooxy-2-[(4-nitrophenoxy)carbonylamino]hexanoate
CID 87522548
(4-nitrophenyl) (2S)-6-[(2-chlorophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 56678909
(4-nitrophenyl) N-(6-amino-5-methyl-6-oxohexyl)carbamate
CID 58165148
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
bis(4-nitrooxybutyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 59287598
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid
CID 10981399
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)-3-oxopropane-1-sulfonic acid
CID 12508776
(4-nitrophenyl) N-[(2S)-6-benzamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 100940890
1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl 2,6-bis(phenoxycarbonylamino)hexanoate
CID 170414673
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 66894084

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate?
The IUPAC name of 4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate (CID 86651439) is 4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate.
What is the SMILES notation for 4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate?
The canonical SMILES for 4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)OCCCCO[N+](=O)[O-].
What is the InChIKey of 4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate?
The InChIKey is NHQIGXBMUCFMPC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32N4O11/c1-22(2,3)37-20(28)23-13-5-4-8-18(19(27)34-14-6-7-15-35-26(32)33)24-21(29)36-17-11-9-16(10-12-17)25(30)31/h9-12,18H,4-8,13-15H2,1-3H3,(H,23,28)(H,24,29)/t18-/m0/s1.
What are the key properties of 4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate?
4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate has a molecular weight of 528.52 g/mol, XLogP of 3.28, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-nitrophenoxy)carbonylamino]hexanoate is sourced from PubChem (CID 86651439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).