5,6-bis[(dihydroxyamino)oxy]hexyl 2-amino-3-phenylpropanoate

C15H25N3O8 — CID 77488475

IUPAC5,6-bis[(dihydroxyamino)oxy]hexyl 2-amino-3-phenylpropanoate
SMILESNC(Cc1ccccc1)C(=O)OCCCCC(CON(O)O)ON(O)O
InChIInChI=1S/C15H25N3O8/c16-14(10-12-6-2-1-3-7-12)15(19)24-9-5-4-8-13(26-18(22)23)11-25-17(20)21/h1-3,6-7,13-14,20-23H,4-5,8-11,16H2
InChIKeyRPDVMTICOAPTFF-UHFFFAOYSA-N
MW375.38 g/mol
LogP0.66
Rot. Bonds13

About 5,6-bis[(dihydroxyamino)oxy]hexyl 2-amino-3-phenylpropanoate

5,6-bis[(dihydroxyamino)oxy]hexyl 2-amino-3-phenylpropanoate (PubChem CID 77488475) has the molecular formula C15H25N3O8 and a molecular weight of 375.38 g/mol. Its IUPAC name is 5,6-bis[(dihydroxyamino)oxy]hexyl 2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name5,6-bis[(dihydroxyamino)oxy]hexyl 2-amino-3-phenylpropanoate
PubChem CID77488475
Molecular FormulaC15H25N3O8
Molecular Weight375.38 g/mol
Exact Mass375.16
IUPAC Name5,6-bis[(dihydroxyamino)oxy]hexyl 2-amino-3-phenylpropanoate
SMILESNC(Cc1ccccc1)C(=O)OCCCCC(CON(O)O)ON(O)O
InChIInChI=1S/C15H25N3O8/c16-14(10-12-6-2-1-3-7-12)15(19)24-9-5-4-8-13(26-18(22)23)11-25-17(20)21/h1-3,6-7,13-14,20-23H,4-5,8-11,16H2
InChIKeyRPDVMTICOAPTFF-UHFFFAOYSA-N
XLogP0.66
TPSA158.18 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.38
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-[5,6-bis[(dihydroxyamino)oxy]hexoxycarbonyloxy]ethyl 2-amino-4-phenylbutanoate
CID 89081185
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate
CID 3035673
[(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate
CID 87508510
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid
CID 174208096
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
3-methoxypropyl (2S)-2-amino-3-phenylpropanoate
CID 61278803
isocyanic acid;octyl (2S)-2-amino-3-phenylpropanoate
CID 89183750
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359
3-methylbutyl 2-amino-3-phenylpropanoate
CID 61278471

Frequently Asked Questions

What is the IUPAC name of 5,6-bis[(dihydroxyamino)oxy]hexyl 2-amino-3-phenylpropanoate?
The IUPAC name of 5,6-bis[(dihydroxyamino)oxy]hexyl 2-amino-3-phenylpropanoate (CID 77488475) is 5,6-bis[(dihydroxyamino)oxy]hexyl 2-amino-3-phenylpropanoate.
What is the SMILES notation for 5,6-bis[(dihydroxyamino)oxy]hexyl 2-amino-3-phenylpropanoate?
The canonical SMILES for 5,6-bis[(dihydroxyamino)oxy]hexyl 2-amino-3-phenylpropanoate is NC(Cc1ccccc1)C(=O)OCCCCC(CON(O)O)ON(O)O.
What is the InChIKey of 5,6-bis[(dihydroxyamino)oxy]hexyl 2-amino-3-phenylpropanoate?
The InChIKey is RPDVMTICOAPTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O8/c16-14(10-12-6-2-1-3-7-12)15(19)24-9-5-4-8-13(26-18(22)23)11-25-17(20)21/h1-3,6-7,13-14,20-23H,4-5,8-11,16H2.
What are the key properties of 5,6-bis[(dihydroxyamino)oxy]hexyl 2-amino-3-phenylpropanoate?
5,6-bis[(dihydroxyamino)oxy]hexyl 2-amino-3-phenylpropanoate has a molecular weight of 375.38 g/mol, XLogP of 0.66, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis[(dihydroxyamino)oxy]hexyl 2-amino-3-phenylpropanoate is sourced from PubChem (CID 77488475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).