4-amino-5-(4-nitrooxybutoxy)-5-oxopentanoic acid;4-amino-5-(4-nitrooxybutylamino)-5-oxopentanoic acid;4-amino-5-[2-(2-nitrooxyethoxy)ethoxy]-5-oxopentanoic acid;bis(4-amino-5-[2-(2-nitrooxyethylamino)ethoxy]-5-oxopentanoic acid);4-amino-5-(6-nitrooxyhexoxy)-5-oxopentanoic acid;4-amino-5-(3-nitrooxypropoxy)-5-oxopentanoic acid;4-amino-5-[3-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid;4-amino-5-[4-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid

C92H153N21O63 — CID 158278126

IUPAC4-amino-5-(4-nitrooxybutoxy)-5-oxopentanoic acid;4-amino-5-(4-nitrooxybutylamino)-5-oxopentanoic acid;4-amino-5-[2-(2-nitrooxyethoxy)ethoxy]-5-oxopentanoic acid;bis(4-amino-5-[2-(2-nitrooxyethylamino)ethoxy]-5-oxopentanoic acid);4-amino-5-(6-nitrooxyhexoxy)-5-oxopentanoic acid;4-amino-5-(3-nitrooxypropoxy)-5-oxopentanoic acid;4-amino-5-[3-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid;4-amino-5-[4-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)NCCCCO[N+](=O)[O-].NC(CCC(=O)O)C(=O)OCCCCCCO[N+](=O)[O-].NC(CCC(=O)O)C(=O)OCCCCO[N+](=O)[O-].NC(CCC(=O)O)C(=O)OCCCO[N+](=O)[O-].NC(CCC(=O)O)C(=O)OCCNCCO[N+](=O)[O-].NC(CCC(=O)O)C(=O)OCCNCCO[N+](=O)[O-].NC(CCC(=O)O)C(=O)OCCOCCO[N+](=O)[O-].NC(CCC(=O)O)C(=O)Oc1ccc(CCCO[N+](=O)[O-])cc1.NC(CCC(=O)O)C(=O)Oc1cccc(CCCO[N+](=O)[O-])c1
InChIInChI=1S/2C14H18N2O7.C11H20N2O7.2C9H17N3O7.C9H17N3O6.C9H16N2O8.C9H16N2O7.C8H14N2O7/c15-12(6-7-13(17)18)14(19)23-11-5-1-3-10(9-11)4-2-8-22-16(20)21;15-12(7-8-13(17)18)14(19)23-11-5-3-10(4-6-11)2-1-9-22-16(20)21;12-9(5-6-10(14)15)11(16)19-7-3-1-2-4-8-20-13(17)18;2*10-7(1-2-8(13)14)9(15)18-5-3-11-4-6-19-12(16)17;10-7(3-4-8(13)14)9(15)11-5-1-2-6-18-12(16)17;10-7(1-2-8(12)13)9(14)18-5-3-17-4-6-19-11(15)16;10-7(3-4-8(12)13)9(14)17-5-1-2-6-18-11(15)16;9-6(2-3-7(11)12)8(13)16-4-1-5-17-10(14)15/h1,3,5,9,12H,2,4,6-8,15H2,(H,17,18);3-6,12H,1-2,7-9,15H2,(H,17,18);9H,1-8,12H2,(H,14,15);2*7,11H,1-6,10H2,(H,13,14);7H,1-6,10H2,(H,11,15)(H,13,14);7H,1-6,10H2,(H,12,13);7H,1-6,10H2,(H,12,13);6H,1-5,9H2,(H,11,12)
InChIKeyGJWHDBORBWFOFF-UHFFFAOYSA-N
MW2561.32 g/mol
LogP-3.36
Rot. Bonds94

About 4-amino-5-(4-nitrooxybutoxy)-5-oxopentanoic acid;4-amino-5-(4-nitrooxybutylamino)-5-oxopentanoic acid;4-amino-5-[2-(2-nitrooxyethoxy)ethoxy]-5-oxopentanoic acid;bis(4-amino-5-[2-(2-nitrooxyethylamino)ethoxy]-5-oxopentanoic acid);4-amino-5-(6-nitrooxyhexoxy)-5-oxopentanoic acid;4-amino-5-(3-nitrooxypropoxy)-5-oxopentanoic acid;4-amino-5-[3-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid;4-amino-5-[4-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid

4-amino-5-(4-nitrooxybutoxy)-5-oxopentanoic acid;4-amino-5-(4-nitrooxybutylamino)-5-oxopentanoic acid;4-amino-5-[2-(2-nitrooxyethoxy)ethoxy]-5-oxopentanoic acid;bis(4-amino-5-[2-(2-nitrooxyethylamino)ethoxy]-5-oxopentanoic acid);4-amino-5-(6-nitrooxyhexoxy)-5-oxopentanoic acid;4-amino-5-(3-nitrooxypropoxy)-5-oxopentanoic acid;4-amino-5-[3-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid;4-amino-5-[4-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid (PubChem CID 158278126) has the molecular formula C92H153N21O63 and a molecular weight of 2561.32 g/mol. Its IUPAC name is 4-amino-5-(4-nitrooxybutoxy)-5-oxopentanoic acid;4-amino-5-(4-nitrooxybutylamino)-5-oxopentanoic acid;4-amino-5-[2-(2-nitrooxyethoxy)ethoxy]-5-oxopentanoic acid;bis(4-amino-5-[2-(2-nitrooxyethylamino)ethoxy]-5-oxopentanoic acid);4-amino-5-(6-nitrooxyhexoxy)-5-oxopentanoic acid;4-amino-5-(3-nitrooxypropoxy)-5-oxopentanoic acid;4-amino-5-[3-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid;4-amino-5-[4-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-(4-nitrooxybutoxy)-5-oxopentanoic acid;4-amino-5-(4-nitrooxybutylamino)-5-oxopentanoic acid;4-amino-5-[2-(2-nitrooxyethoxy)ethoxy]-5-oxopentanoic acid;bis(4-amino-5-[2-(2-nitrooxyethylamino)ethoxy]-5-oxopentanoic acid);4-amino-5-(6-nitrooxyhexoxy)-5-oxopentanoic acid;4-amino-5-(3-nitrooxypropoxy)-5-oxopentanoic acid;4-amino-5-[3-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid;4-amino-5-[4-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid
PubChem CID158278126
Molecular FormulaC92H153N21O63
Molecular Weight2561.32 g/mol
Exact Mass2559.94
IUPAC Name4-amino-5-(4-nitrooxybutoxy)-5-oxopentanoic acid;4-amino-5-(4-nitrooxybutylamino)-5-oxopentanoic acid;4-amino-5-[2-(2-nitrooxyethoxy)ethoxy]-5-oxopentanoic acid;bis(4-amino-5-[2-(2-nitrooxyethylamino)ethoxy]-5-oxopentanoic acid);4-amino-5-(6-nitrooxyhexoxy)-5-oxopentanoic acid;4-amino-5-(3-nitrooxypropoxy)-5-oxopentanoic acid;4-amino-5-[3-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid;4-amino-5-[4-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)NCCCCO[N+](=O)[O-].NC(CCC(=O)O)C(=O)OCCCCCCO[N+](=O)[O-].NC(CCC(=O)O)C(=O)OCCCCO[N+](=O)[O-].NC(CCC(=O)O)C(=O)OCCCO[N+](=O)[O-].NC(CCC(=O)O)C(=O)OCCNCCO[N+](=O)[O-].NC(CCC(=O)O)C(=O)OCCNCCO[N+](=O)[O-].NC(CCC(=O)O)C(=O)OCCOCCO[N+](=O)[O-].NC(CCC(=O)O)C(=O)Oc1ccc(CCCO[N+](=O)[O-])cc1.NC(CCC(=O)O)C(=O)Oc1cccc(CCCO[N+](=O)[O-])c1
InChIInChI=1S/2C14H18N2O7.C11H20N2O7.2C9H17N3O7.C9H17N3O6.C9H16N2O8.C9H16N2O7.C8H14N2O7/c15-12(6-7-13(17)18)14(19)23-11-5-1-3-10(9-11)4-2-8-22-16(20)21;15-12(7-8-13(17)18)14(19)23-11-5-3-10(4-6-11)2-1-9-22-16(20)21;12-9(5-6-10(14)15)11(16)19-7-3-1-2-4-8-20-13(17)18;2*10-7(1-2-8(13)14)9(15)18-5-3-11-4-6-19-12(16)17;10-7(3-4-8(13)14)9(15)11-5-1-2-6-18-12(16)17;10-7(1-2-8(12)13)9(14)18-5-3-17-4-6-19-11(15)16;10-7(3-4-8(12)13)9(14)17-5-1-2-6-18-11(15)16;9-6(2-3-7(11)12)8(13)16-4-1-5-17-10(14)15/h1,3,5,9,12H,2,4,6-8,15H2,(H,17,18);3-6,12H,1-2,7-9,15H2,(H,17,18);9H,1-8,12H2,(H,14,15);2*7,11H,1-6,10H2,(H,13,14);7H,1-6,10H2,(H,11,15)(H,13,14);7H,1-6,10H2,(H,12,13);7H,1-6,10H2,(H,12,13);6H,1-5,9H2,(H,11,12)
InChIKeyGJWHDBORBWFOFF-UHFFFAOYSA-N
XLogP-3.36
TPSA1314.00 Ų
H-Bond Donors21
H-Bond Acceptors65
Rotatable Bonds94
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002561.32
LogP ≤ 5-3.36
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1065

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-amino-5-(4-nitrooxybutoxy)-5-oxopentanoic acid;4-amino-5-(4-nitrooxybutylamino)-5-oxopentanoic acid;4-amino-5-[2-(2-nitrooxyethoxy)ethoxy]-5-oxopentanoic acid;bis(4-amino-5-[2-(2-nitrooxyethylamino)ethoxy]-5-oxopentanoic acid);4-amino-5-(6-nitrooxyhexoxy)-5-oxopentanoic acid;4-amino-5-(3-nitrooxypropoxy)-5-oxopentanoic acid;4-amino-5-[3-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid;4-amino-5-[4-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid with MolForge

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Related Compounds

2-(2-nitrooxyethoxy)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(2-nitrooxyethyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate;[4-(3-nitrooxypropyl)phenyl] 2-amino-5-(diaminomethylideneamino)pentanoate
CID 160706746
4-amino-5-[2-(4-nitrophenyl)ethylamino]-5-oxopentanoic acid
CID 64888177
(7-amino-9-methylsulfanyl-6-oxononyl) nitrate;(9-amino-11-methylsulfanyl-8-oxoundecyl) nitrate;2-[2-(2,6-diaminohexanoylamino)ethoxy]ethyl nitrate;6-(2,6-diaminohexanoylamino)hexyl nitrate;5-nitrooxypentyl 2,6-diaminohexanoate
CID 160800371
3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid
CID 59287668
2-[[3-(3-nitrooxypropyl)phenoxy]carbonylamino]-3-phenylpropanoic acid
CID 59287798
4-amino-5-[2-(4-chlorophenyl)ethylamino]-5-oxopentanoic acid
CID 64890887
3-nitrooxypropyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 141103921
2-[[3-(2-nitrooxyethyl)phenoxy]carbonylamino]acetic acid
CID 59287794
2-amino-N-(5-phenylpentyl)pentanamide;hydrochloride
CID 119317079
octyl 2-amino-4-phenylbutanoate
CID 3071082
heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534
(2S)-2-amino-N'-(5-chloro-2-hydroxyphenyl)-N-(3-phenylpropyl)pentanediamide
CID 174842970

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-nitrooxybutoxy)-5-oxopentanoic acid;4-amino-5-(4-nitrooxybutylamino)-5-oxopentanoic acid;4-amino-5-[2-(2-nitrooxyethoxy)ethoxy]-5-oxopentanoic acid;bis(4-amino-5-[2-(2-nitrooxyethylamino)ethoxy]-5-oxopentanoic acid);4-amino-5-(6-nitrooxyhexoxy)-5-oxopentanoic acid;4-amino-5-(3-nitrooxypropoxy)-5-oxopentanoic acid;4-amino-5-[3-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid;4-amino-5-[4-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-(4-nitrooxybutoxy)-5-oxopentanoic acid;4-amino-5-(4-nitrooxybutylamino)-5-oxopentanoic acid;4-amino-5-[2-(2-nitrooxyethoxy)ethoxy]-5-oxopentanoic acid;bis(4-amino-5-[2-(2-nitrooxyethylamino)ethoxy]-5-oxopentanoic acid);4-amino-5-(6-nitrooxyhexoxy)-5-oxopentanoic acid;4-amino-5-(3-nitrooxypropoxy)-5-oxopentanoic acid;4-amino-5-[3-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid;4-amino-5-[4-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid (CID 158278126) is 4-amino-5-(4-nitrooxybutoxy)-5-oxopentanoic acid;4-amino-5-(4-nitrooxybutylamino)-5-oxopentanoic acid;4-amino-5-[2-(2-nitrooxyethoxy)ethoxy]-5-oxopentanoic acid;bis(4-amino-5-[2-(2-nitrooxyethylamino)ethoxy]-5-oxopentanoic acid);4-amino-5-(6-nitrooxyhexoxy)-5-oxopentanoic acid;4-amino-5-(3-nitrooxypropoxy)-5-oxopentanoic acid;4-amino-5-[3-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid;4-amino-5-[4-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-(4-nitrooxybutoxy)-5-oxopentanoic acid;4-amino-5-(4-nitrooxybutylamino)-5-oxopentanoic acid;4-amino-5-[2-(2-nitrooxyethoxy)ethoxy]-5-oxopentanoic acid;bis(4-amino-5-[2-(2-nitrooxyethylamino)ethoxy]-5-oxopentanoic acid);4-amino-5-(6-nitrooxyhexoxy)-5-oxopentanoic acid;4-amino-5-(3-nitrooxypropoxy)-5-oxopentanoic acid;4-amino-5-[3-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid;4-amino-5-[4-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-(4-nitrooxybutoxy)-5-oxopentanoic acid;4-amino-5-(4-nitrooxybutylamino)-5-oxopentanoic acid;4-amino-5-[2-(2-nitrooxyethoxy)ethoxy]-5-oxopentanoic acid;bis(4-amino-5-[2-(2-nitrooxyethylamino)ethoxy]-5-oxopentanoic acid);4-amino-5-(6-nitrooxyhexoxy)-5-oxopentanoic acid;4-amino-5-(3-nitrooxypropoxy)-5-oxopentanoic acid;4-amino-5-[3-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid;4-amino-5-[4-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)NCCCCO[N+](=O)[O-].NC(CCC(=O)O)C(=O)OCCCCCCO[N+](=O)[O-].NC(CCC(=O)O)C(=O)OCCCCO[N+](=O)[O-].NC(CCC(=O)O)C(=O)OCCCO[N+](=O)[O-].NC(CCC(=O)O)C(=O)OCCNCCO[N+](=O)[O-].NC(CCC(=O)O)C(=O)OCCNCCO[N+](=O)[O-].NC(CCC(=O)O)C(=O)OCCOCCO[N+](=O)[O-].NC(CCC(=O)O)C(=O)Oc1ccc(CCCO[N+](=O)[O-])cc1.NC(CCC(=O)O)C(=O)Oc1cccc(CCCO[N+](=O)[O-])c1.
What is the InChIKey of 4-amino-5-(4-nitrooxybutoxy)-5-oxopentanoic acid;4-amino-5-(4-nitrooxybutylamino)-5-oxopentanoic acid;4-amino-5-[2-(2-nitrooxyethoxy)ethoxy]-5-oxopentanoic acid;bis(4-amino-5-[2-(2-nitrooxyethylamino)ethoxy]-5-oxopentanoic acid);4-amino-5-(6-nitrooxyhexoxy)-5-oxopentanoic acid;4-amino-5-(3-nitrooxypropoxy)-5-oxopentanoic acid;4-amino-5-[3-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid;4-amino-5-[4-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid?
The InChIKey is GJWHDBORBWFOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H18N2O7.C11H20N2O7.2C9H17N3O7.C9H17N3O6.C9H16N2O8.C9H16N2O7.C8H14N2O7/c15-12(6-7-13(17)18)14(19)23-11-5-1-3-10(9-11)4-2-8-22-16(20)21;15-12(7-8-13(17)18)14(19)23-11-5-3-10(4-6-11)2-1-9-22-16(20)21;12-9(5-6-10(14)15)11(16)19-7-3-1-2-4-8-20-13(17)18;2*10-7(1-2-8(13)14)9(15)18-5-3-11-4-6-19-12(16)17;10-7(3-4-8(13)14)9(15)11-5-1-2-6-18-12(16)17;10-7(1-2-8(12)13)9(14)18-5-3-17-4-6-19-11(15)16;10-7(3-4-8(12)13)9(14)17-5-1-2-6-18-11(15)16;9-6(2-3-7(11)12)8(13)16-4-1-5-17-10(14)15/h1,3,5,9,12H,2,4,6-8,15H2,(H,17,18);3-6,12H,1-2,7-9,15H2,(H,17,18);9H,1-8,12H2,(H,14,15);2*7,11H,1-6,10H2,(H,13,14);7H,1-6,10H2,(H,11,15)(H,13,14);7H,1-6,10H2,(H,12,13);7H,1-6,10H2,(H,12,13);6H,1-5,9H2,(H,11,12).
What are the key properties of 4-amino-5-(4-nitrooxybutoxy)-5-oxopentanoic acid;4-amino-5-(4-nitrooxybutylamino)-5-oxopentanoic acid;4-amino-5-[2-(2-nitrooxyethoxy)ethoxy]-5-oxopentanoic acid;bis(4-amino-5-[2-(2-nitrooxyethylamino)ethoxy]-5-oxopentanoic acid);4-amino-5-(6-nitrooxyhexoxy)-5-oxopentanoic acid;4-amino-5-(3-nitrooxypropoxy)-5-oxopentanoic acid;4-amino-5-[3-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid;4-amino-5-[4-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid?
4-amino-5-(4-nitrooxybutoxy)-5-oxopentanoic acid;4-amino-5-(4-nitrooxybutylamino)-5-oxopentanoic acid;4-amino-5-[2-(2-nitrooxyethoxy)ethoxy]-5-oxopentanoic acid;bis(4-amino-5-[2-(2-nitrooxyethylamino)ethoxy]-5-oxopentanoic acid);4-amino-5-(6-nitrooxyhexoxy)-5-oxopentanoic acid;4-amino-5-(3-nitrooxypropoxy)-5-oxopentanoic acid;4-amino-5-[3-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid;4-amino-5-[4-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid has a molecular weight of 2561.32 g/mol, XLogP of -3.36, 94 rotatable bonds, 21 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-nitrooxybutoxy)-5-oxopentanoic acid;4-amino-5-(4-nitrooxybutylamino)-5-oxopentanoic acid;4-amino-5-[2-(2-nitrooxyethoxy)ethoxy]-5-oxopentanoic acid;bis(4-amino-5-[2-(2-nitrooxyethylamino)ethoxy]-5-oxopentanoic acid);4-amino-5-(6-nitrooxyhexoxy)-5-oxopentanoic acid;4-amino-5-(3-nitrooxypropoxy)-5-oxopentanoic acid;4-amino-5-[3-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid;4-amino-5-[4-(3-nitrooxypropyl)phenoxy]-5-oxopentanoic acid is sourced from PubChem (CID 158278126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).