[(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate

C15H21N3O8 — CID 87508510

IUPAC[(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate
SMILESNC(Cc1ccccc1)C(=O)OCCCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C15H21N3O8/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/h1-3,6-7,13-14H,4-5,8-11,16H2/t13-,14?/m0/s1
InChIKeySIUCIISTTRARAW-LSLKUGRBSA-N
MW371.35 g/mol
LogP1.06
Rot. Bonds13

About [(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate

[(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate (PubChem CID 87508510) has the molecular formula C15H21N3O8 and a molecular weight of 371.35 g/mol. Its IUPAC name is [(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name[(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate
PubChem CID87508510
Molecular FormulaC15H21N3O8
Molecular Weight371.35 g/mol
Exact Mass371.13
IUPAC Name[(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate
SMILESNC(Cc1ccccc1)C(=O)OCCCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C15H21N3O8/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/h1-3,6-7,13-14H,4-5,8-11,16H2/t13-,14?/m0/s1
InChIKeySIUCIISTTRARAW-LSLKUGRBSA-N
XLogP1.06
TPSA157.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3-nitrooxypropyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 141103921
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
5,6-bis[(dihydroxyamino)oxy]hexyl 2-amino-3-phenylpropanoate
CID 77488475
4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate
CID 3035673
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
5,6-dinitrooxyhexyl 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 72804120
[(5R)-5,6-dinitrooxyhexyl] 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 91028318
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

Frequently Asked Questions

What is the IUPAC name of [(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate?
The IUPAC name of [(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate (CID 87508510) is [(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate.
What is the SMILES notation for [(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate?
The canonical SMILES for [(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate is NC(Cc1ccccc1)C(=O)OCCCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of [(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate?
The InChIKey is SIUCIISTTRARAW-LSLKUGRBSA-N. The full InChI is InChI=1S/C15H21N3O8/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/h1-3,6-7,13-14H,4-5,8-11,16H2/t13-,14?/m0/s1.
What are the key properties of [(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate?
[(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate has a molecular weight of 371.35 g/mol, XLogP of 1.06, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate is sourced from PubChem (CID 87508510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).