3-nitrooxypropyl (2S)-2-amino-3-phenylpropanoate;hydrochloride

C12H17ClN2O5 — CID 141103921

IUPAC3-nitrooxypropyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)C(=O)OCCCO[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5.ClH/c13-11(9-10-5-2-1-3-6-10)12(15)18-7-4-8-19-14(16)17;/h1-3,5-6,11H,4,7-9,13H2;1H/t11-;/m0./s1
InChIKeyYOWVRGHPWALJSW-MERQFXBCSA-N
MW304.73 g/mol
LogP1.12
Rot. Bonds8

About 3-nitrooxypropyl (2S)-2-amino-3-phenylpropanoate;hydrochloride

3-nitrooxypropyl (2S)-2-amino-3-phenylpropanoate;hydrochloride (PubChem CID 141103921) has the molecular formula C12H17ClN2O5 and a molecular weight of 304.73 g/mol. Its IUPAC name is 3-nitrooxypropyl (2S)-2-amino-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Name3-nitrooxypropyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
PubChem CID141103921
Molecular FormulaC12H17ClN2O5
Molecular Weight304.73 g/mol
Exact Mass304.08
IUPAC Name3-nitrooxypropyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)C(=O)OCCCO[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5.ClH/c13-11(9-10-5-2-1-3-6-10)12(15)18-7-4-8-19-14(16)17;/h1-3,5-6,11H,4,7-9,13H2;1H/t11-;/m0./s1
InChIKeyYOWVRGHPWALJSW-MERQFXBCSA-N
XLogP1.12
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
[(5S)-5,6-dinitrooxyhexyl] 2-amino-3-phenylpropanoate
CID 87508510
3-methoxypropyl (2S)-2-amino-3-phenylpropanoate
CID 61278803
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
4-hydroxybutyl (2S)-2-amino-3-phenylpropanoate
CID 3035673
4-[(2R)-2-amino-3-phenylpropanoyl]oxybutanoic acid
CID 174208096
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate
CID 58112359
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
2-bromoethyl (2S)-2-amino-3-phenylpropanoate
CID 14217156
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropanoic acid
CID 169084038
2-[4-[2-[(2S)-2-amino-3-phenylpropanoyl]oxyethyl]phenyl]ethyl (2S)-2-amino-3-phenylpropanoate
CID 102020436

Frequently Asked Questions

What is the IUPAC name of 3-nitrooxypropyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The IUPAC name of 3-nitrooxypropyl (2S)-2-amino-3-phenylpropanoate;hydrochloride (CID 141103921) is 3-nitrooxypropyl (2S)-2-amino-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for 3-nitrooxypropyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The canonical SMILES for 3-nitrooxypropyl (2S)-2-amino-3-phenylpropanoate;hydrochloride is Cl.N[C@@H](Cc1ccccc1)C(=O)OCCCO[N+](=O)[O-].
What is the InChIKey of 3-nitrooxypropyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
The InChIKey is YOWVRGHPWALJSW-MERQFXBCSA-N. The full InChI is InChI=1S/C12H16N2O5.ClH/c13-11(9-10-5-2-1-3-6-10)12(15)18-7-4-8-19-14(16)17;/h1-3,5-6,11H,4,7-9,13H2;1H/t11-;/m0./s1.
What are the key properties of 3-nitrooxypropyl (2S)-2-amino-3-phenylpropanoate;hydrochloride?
3-nitrooxypropyl (2S)-2-amino-3-phenylpropanoate;hydrochloride has a molecular weight of 304.73 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitrooxypropyl (2S)-2-amino-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 141103921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).