4-[(2-amino-3-hydroxypropanoyl)amino]butyl nitrate;2-[2-[(2-amino-3-hydroxypropanoyl)amino]ethoxy]ethyl nitrate;6-[(2-amino-3-hydroxypropanoyl)amino]hexyl nitrate;[6-[(2-amino-3-hydroxypropanoyl)amino]-1-nitrooxyhexan-2-yl] nitrate;5,6-dinitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxypropanoate;6-nitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;[4-(nitrooxymethyl)phenyl]methyl 2-amino-3-hydroxypropanoate

C80H139N23O51 — CID 157447737

IUPAC4-[(2-amino-3-hydroxypropanoyl)amino]butyl nitrate;2-[2-[(2-amino-3-hydroxypropanoyl)amino]ethoxy]ethyl nitrate;6-[(2-amino-3-hydroxypropanoyl)amino]hexyl nitrate;[6-[(2-amino-3-hydroxypropanoyl)amino]-1-nitrooxyhexan-2-yl] nitrate;5,6-dinitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxypropanoate;6-nitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;[4-(nitrooxymethyl)phenyl]methyl 2-amino-3-hydroxypropanoate
SMILESNC(CO)C(=O)NCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-].NC(CO)C(=O)NCCCCCCO[N+](=O)[O-].NC(CO)C(=O)NCCCCO[N+](=O)[O-].NC(CO)C(=O)NCCOCCO[N+](=O)[O-].NC(CO)C(=O)OCCNCCO[N+](=O)[O-].NC(CO)C(=O)OCc1ccc(CO[N+](=O)[O-])cc1.NC(Cc1ccc(O)cc1)C(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-].NC(Cc1ccc(O)cc1)C(=O)OCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C15H21N3O9.C15H22N2O6.C11H14N2O6.C9H18N4O8.C9H19N3O5.2C7H15N3O6.C7H15N3O5/c16-14(9-11-4-6-12(19)7-5-11)15(20)25-8-2-1-3-13(27-18(23)24)10-26-17(21)22;16-14(11-12-5-7-13(18)8-6-12)15(19)22-9-3-1-2-4-10-23-17(20)21;12-10(5-14)11(15)18-6-8-1-3-9(4-2-8)7-19-13(16)17;10-8(5-14)9(15)11-4-2-1-3-7(21-13(18)19)6-20-12(16)17;10-8(7-13)9(14)11-5-3-1-2-4-6-17-12(15)16;8-6(5-11)7(12)15-3-1-9-2-4-16-10(13)14;8-6(5-11)7(12)9-1-2-15-3-4-16-10(13)14;8-6(5-11)7(12)9-3-1-2-4-15-10(13)14/h4-7,13-14,19H,1-3,8-10,16H2;5-8,14,18H,1-4,9-11,16H2;1-4,10,14H,5-7,12H2;7-8,14H,1-6,10H2,(H,11,15);8,13H,1-7,10H2,(H,11,14);6,9,11H,1-5,8H2;6,11H,1-5,8H2,(H,9,12);6,11H,1-5,8H2,(H,9,12)
InChIKeyBSKSOEMJRCOEHB-UHFFFAOYSA-N
MW2239.10 g/mol
LogP-6.63
Rot. Bonds79

About 4-[(2-amino-3-hydroxypropanoyl)amino]butyl nitrate;2-[2-[(2-amino-3-hydroxypropanoyl)amino]ethoxy]ethyl nitrate;6-[(2-amino-3-hydroxypropanoyl)amino]hexyl nitrate;[6-[(2-amino-3-hydroxypropanoyl)amino]-1-nitrooxyhexan-2-yl] nitrate;5,6-dinitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxypropanoate;6-nitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;[4-(nitrooxymethyl)phenyl]methyl 2-amino-3-hydroxypropanoate

4-[(2-amino-3-hydroxypropanoyl)amino]butyl nitrate;2-[2-[(2-amino-3-hydroxypropanoyl)amino]ethoxy]ethyl nitrate;6-[(2-amino-3-hydroxypropanoyl)amino]hexyl nitrate;[6-[(2-amino-3-hydroxypropanoyl)amino]-1-nitrooxyhexan-2-yl] nitrate;5,6-dinitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxypropanoate;6-nitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;[4-(nitrooxymethyl)phenyl]methyl 2-amino-3-hydroxypropanoate (PubChem CID 157447737) has the molecular formula C80H139N23O51 and a molecular weight of 2239.10 g/mol. Its IUPAC name is 4-[(2-amino-3-hydroxypropanoyl)amino]butyl nitrate;2-[2-[(2-amino-3-hydroxypropanoyl)amino]ethoxy]ethyl nitrate;6-[(2-amino-3-hydroxypropanoyl)amino]hexyl nitrate;[6-[(2-amino-3-hydroxypropanoyl)amino]-1-nitrooxyhexan-2-yl] nitrate;5,6-dinitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxypropanoate;6-nitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;[4-(nitrooxymethyl)phenyl]methyl 2-amino-3-hydroxypropanoate.

Molecular Properties

Compound Name4-[(2-amino-3-hydroxypropanoyl)amino]butyl nitrate;2-[2-[(2-amino-3-hydroxypropanoyl)amino]ethoxy]ethyl nitrate;6-[(2-amino-3-hydroxypropanoyl)amino]hexyl nitrate;[6-[(2-amino-3-hydroxypropanoyl)amino]-1-nitrooxyhexan-2-yl] nitrate;5,6-dinitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxypropanoate;6-nitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;[4-(nitrooxymethyl)phenyl]methyl 2-amino-3-hydroxypropanoate
PubChem CID157447737
Molecular FormulaC80H139N23O51
Molecular Weight2239.10 g/mol
Exact Mass2237.90
IUPAC Name4-[(2-amino-3-hydroxypropanoyl)amino]butyl nitrate;2-[2-[(2-amino-3-hydroxypropanoyl)amino]ethoxy]ethyl nitrate;6-[(2-amino-3-hydroxypropanoyl)amino]hexyl nitrate;[6-[(2-amino-3-hydroxypropanoyl)amino]-1-nitrooxyhexan-2-yl] nitrate;5,6-dinitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxypropanoate;6-nitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;[4-(nitrooxymethyl)phenyl]methyl 2-amino-3-hydroxypropanoate
SMILESNC(CO)C(=O)NCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-].NC(CO)C(=O)NCCCCCCO[N+](=O)[O-].NC(CO)C(=O)NCCCCO[N+](=O)[O-].NC(CO)C(=O)NCCOCCO[N+](=O)[O-].NC(CO)C(=O)OCCNCCO[N+](=O)[O-].NC(CO)C(=O)OCc1ccc(CO[N+](=O)[O-])cc1.NC(Cc1ccc(O)cc1)C(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-].NC(Cc1ccc(O)cc1)C(=O)OCCCCCCO[N+](=O)[O-]
InChIInChI=1S/C15H21N3O9.C15H22N2O6.C11H14N2O6.C9H18N4O8.C9H19N3O5.2C7H15N3O6.C7H15N3O5/c16-14(9-11-4-6-12(19)7-5-11)15(20)25-8-2-1-3-13(27-18(23)24)10-26-17(21)22;16-14(11-12-5-7-13(18)8-6-12)15(19)22-9-3-1-2-4-10-23-17(20)21;12-10(5-14)11(15)18-6-8-1-3-9(4-2-8)7-19-13(16)17;10-8(5-14)9(15)11-4-2-1-3-7(21-13(18)19)6-20-12(16)17;10-8(7-13)9(14)11-5-3-1-2-4-6-17-12(15)16;8-6(5-11)7(12)15-3-1-9-2-4-16-10(13)14;8-6(5-11)7(12)9-1-2-15-3-4-16-10(13)14;8-6(5-11)7(12)9-3-1-2-4-15-10(13)14/h4-7,13-14,19H,1-3,8-10,16H2;5-8,14,18H,1-4,9-11,16H2;1-4,10,14H,5-7,12H2;7-8,14H,1-6,10H2,(H,11,15);8,13H,1-7,10H2,(H,11,14);6,9,11H,1-5,8H2;6,11H,1-5,8H2,(H,9,12);6,11H,1-5,8H2,(H,9,12)
InChIKeyBSKSOEMJRCOEHB-UHFFFAOYSA-N
XLogP-6.63
TPSA1136.56 Ų
H-Bond Donors21
H-Bond Acceptors60
Rotatable Bonds79
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002239.10
LogP ≤ 5-6.63
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1060

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'}

Analyze 4-[(2-amino-3-hydroxypropanoyl)amino]butyl nitrate;2-[2-[(2-amino-3-hydroxypropanoyl)amino]ethoxy]ethyl nitrate;6-[(2-amino-3-hydroxypropanoyl)amino]hexyl nitrate;[6-[(2-amino-3-hydroxypropanoyl)amino]-1-nitrooxyhexan-2-yl] nitrate;5,6-dinitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxypropanoate;6-nitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;[4-(nitrooxymethyl)phenyl]methyl 2-amino-3-hydroxypropanoate with MolForge

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Related Compounds

[(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate
CID 87508510
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
(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
(2R)-2-amino-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 104904975
(2R)-2-amino-N-(5-hydroxy-4-methylpentyl)-3-(4-hydroxyphenyl)propanamide
CID 106161295
3-(2-methoxyethoxy)propyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 103403094
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(5-methylhexyl)propanamide
CID 104905427
(2R)-2-amino-N-(4-aminobutyl)-3-(4-hydroxyphenyl)propanamide
CID 104904980
2-amino-N-(3-butoxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 114350754
(2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 106236638
(2R)-2-amino-N-(3-ethoxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 104904634
3-nitrooxypropyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 141103921

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-hydroxypropanoyl)amino]butyl nitrate;2-[2-[(2-amino-3-hydroxypropanoyl)amino]ethoxy]ethyl nitrate;6-[(2-amino-3-hydroxypropanoyl)amino]hexyl nitrate;[6-[(2-amino-3-hydroxypropanoyl)amino]-1-nitrooxyhexan-2-yl] nitrate;5,6-dinitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxypropanoate;6-nitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;[4-(nitrooxymethyl)phenyl]methyl 2-amino-3-hydroxypropanoate?
The IUPAC name of 4-[(2-amino-3-hydroxypropanoyl)amino]butyl nitrate;2-[2-[(2-amino-3-hydroxypropanoyl)amino]ethoxy]ethyl nitrate;6-[(2-amino-3-hydroxypropanoyl)amino]hexyl nitrate;[6-[(2-amino-3-hydroxypropanoyl)amino]-1-nitrooxyhexan-2-yl] nitrate;5,6-dinitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxypropanoate;6-nitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;[4-(nitrooxymethyl)phenyl]methyl 2-amino-3-hydroxypropanoate (CID 157447737) is 4-[(2-amino-3-hydroxypropanoyl)amino]butyl nitrate;2-[2-[(2-amino-3-hydroxypropanoyl)amino]ethoxy]ethyl nitrate;6-[(2-amino-3-hydroxypropanoyl)amino]hexyl nitrate;[6-[(2-amino-3-hydroxypropanoyl)amino]-1-nitrooxyhexan-2-yl] nitrate;5,6-dinitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxypropanoate;6-nitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;[4-(nitrooxymethyl)phenyl]methyl 2-amino-3-hydroxypropanoate.
What is the SMILES notation for 4-[(2-amino-3-hydroxypropanoyl)amino]butyl nitrate;2-[2-[(2-amino-3-hydroxypropanoyl)amino]ethoxy]ethyl nitrate;6-[(2-amino-3-hydroxypropanoyl)amino]hexyl nitrate;[6-[(2-amino-3-hydroxypropanoyl)amino]-1-nitrooxyhexan-2-yl] nitrate;5,6-dinitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxypropanoate;6-nitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;[4-(nitrooxymethyl)phenyl]methyl 2-amino-3-hydroxypropanoate?
The canonical SMILES for 4-[(2-amino-3-hydroxypropanoyl)amino]butyl nitrate;2-[2-[(2-amino-3-hydroxypropanoyl)amino]ethoxy]ethyl nitrate;6-[(2-amino-3-hydroxypropanoyl)amino]hexyl nitrate;[6-[(2-amino-3-hydroxypropanoyl)amino]-1-nitrooxyhexan-2-yl] nitrate;5,6-dinitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxypropanoate;6-nitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;[4-(nitrooxymethyl)phenyl]methyl 2-amino-3-hydroxypropanoate is NC(CO)C(=O)NCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-].NC(CO)C(=O)NCCCCCCO[N+](=O)[O-].NC(CO)C(=O)NCCCCO[N+](=O)[O-].NC(CO)C(=O)NCCOCCO[N+](=O)[O-].NC(CO)C(=O)OCCNCCO[N+](=O)[O-].NC(CO)C(=O)OCc1ccc(CO[N+](=O)[O-])cc1.NC(Cc1ccc(O)cc1)C(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-].NC(Cc1ccc(O)cc1)C(=O)OCCCCCCO[N+](=O)[O-].
What is the InChIKey of 4-[(2-amino-3-hydroxypropanoyl)amino]butyl nitrate;2-[2-[(2-amino-3-hydroxypropanoyl)amino]ethoxy]ethyl nitrate;6-[(2-amino-3-hydroxypropanoyl)amino]hexyl nitrate;[6-[(2-amino-3-hydroxypropanoyl)amino]-1-nitrooxyhexan-2-yl] nitrate;5,6-dinitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxypropanoate;6-nitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;[4-(nitrooxymethyl)phenyl]methyl 2-amino-3-hydroxypropanoate?
The InChIKey is BSKSOEMJRCOEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O9.C15H22N2O6.C11H14N2O6.C9H18N4O8.C9H19N3O5.2C7H15N3O6.C7H15N3O5/c16-14(9-11-4-6-12(19)7-5-11)15(20)25-8-2-1-3-13(27-18(23)24)10-26-17(21)22;16-14(11-12-5-7-13(18)8-6-12)15(19)22-9-3-1-2-4-10-23-17(20)21;12-10(5-14)11(15)18-6-8-1-3-9(4-2-8)7-19-13(16)17;10-8(5-14)9(15)11-4-2-1-3-7(21-13(18)19)6-20-12(16)17;10-8(7-13)9(14)11-5-3-1-2-4-6-17-12(15)16;8-6(5-11)7(12)15-3-1-9-2-4-16-10(13)14;8-6(5-11)7(12)9-1-2-15-3-4-16-10(13)14;8-6(5-11)7(12)9-3-1-2-4-15-10(13)14/h4-7,13-14,19H,1-3,8-10,16H2;5-8,14,18H,1-4,9-11,16H2;1-4,10,14H,5-7,12H2;7-8,14H,1-6,10H2,(H,11,15);8,13H,1-7,10H2,(H,11,14);6,9,11H,1-5,8H2;6,11H,1-5,8H2,(H,9,12);6,11H,1-5,8H2,(H,9,12).
What are the key properties of 4-[(2-amino-3-hydroxypropanoyl)amino]butyl nitrate;2-[2-[(2-amino-3-hydroxypropanoyl)amino]ethoxy]ethyl nitrate;6-[(2-amino-3-hydroxypropanoyl)amino]hexyl nitrate;[6-[(2-amino-3-hydroxypropanoyl)amino]-1-nitrooxyhexan-2-yl] nitrate;5,6-dinitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxypropanoate;6-nitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;[4-(nitrooxymethyl)phenyl]methyl 2-amino-3-hydroxypropanoate?
4-[(2-amino-3-hydroxypropanoyl)amino]butyl nitrate;2-[2-[(2-amino-3-hydroxypropanoyl)amino]ethoxy]ethyl nitrate;6-[(2-amino-3-hydroxypropanoyl)amino]hexyl nitrate;[6-[(2-amino-3-hydroxypropanoyl)amino]-1-nitrooxyhexan-2-yl] nitrate;5,6-dinitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxypropanoate;6-nitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;[4-(nitrooxymethyl)phenyl]methyl 2-amino-3-hydroxypropanoate has a molecular weight of 2239.10 g/mol, XLogP of -6.63, 79 rotatable bonds, 21 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-hydroxypropanoyl)amino]butyl nitrate;2-[2-[(2-amino-3-hydroxypropanoyl)amino]ethoxy]ethyl nitrate;6-[(2-amino-3-hydroxypropanoyl)amino]hexyl nitrate;[6-[(2-amino-3-hydroxypropanoyl)amino]-1-nitrooxyhexan-2-yl] nitrate;5,6-dinitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;2-(2-nitrooxyethylamino)ethyl 2-amino-3-hydroxypropanoate;6-nitrooxyhexyl 2-amino-3-(4-hydroxyphenyl)propanoate;[4-(nitrooxymethyl)phenyl]methyl 2-amino-3-hydroxypropanoate is sourced from PubChem (CID 157447737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).