2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid

C19H22N2O7 — CID 69332080

IUPAC2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid
SMILESCOc1ccc2cc(C(CCC(=O)NCCCO[N+](=O)[O-])C(=O)O)ccc2c1
InChIInChI=1S/C19H22N2O7/c1-27-16-6-5-13-11-15(4-3-14(13)12-16)17(19(23)24)7-8-18(22)20-9-2-10-28-21(25)26/h3-6,11-12,17H,2,7-10H2,1H3,(H,20,22)(H,23,24)
InChIKeyCXWWBDUXRIJDCY-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.51
Rot. Bonds11

About 2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid

2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid (PubChem CID 69332080) has the molecular formula C19H22N2O7 and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid
PubChem CID69332080
Molecular FormulaC19H22N2O7
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid
SMILESCOc1ccc2cc(C(CCC(=O)NCCCO[N+](=O)[O-])C(=O)O)ccc2c1
InChIInChI=1S/C19H22N2O7/c1-27-16-6-5-13-11-15(4-3-14(13)12-16)17(19(23)24)7-8-18(22)20-9-2-10-28-21(25)26/h3-6,11-12,17H,2,7-10H2,1H3,(H,20,22)(H,23,24)
InChIKeyCXWWBDUXRIJDCY-UHFFFAOYSA-N
XLogP2.51
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
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

(2S)-2-(6-methoxynaphthalen-2-yl)-5-(2-nitrooxyethylsulfinyl)pentanoic acid
CID 66624329
(2S)-2-(6-methoxynaphthalen-2-yl)-5-[methyl-[2-(3-nitrooxypropoxy)-2-oxoethyl]amino]-5-oxopentanoic acid
CID 66624586
[4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate
CID 73081355
(2S)-2-(6-methoxynaphthalen-2-yl)-5-[4-(nitrooxymethyl)piperidin-1-yl]-5-oxopentanoic acid
CID 66623994
(2S)-2-(6-methoxynaphthalen-2-yl)-6-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxy-5-oxohexanoic acid
CID 66624187
(2S)-7-hydroxy-2-(6-methoxynaphthalen-2-yl)-5,6-dinitrooxyheptanoic acid
CID 87270600
2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid
CID 89407344
2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate
CID 69251620
2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 10409347
4-nitrooxybutyl (2S)-2-acetamido-3-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]sulfanylpropanoate
CID 87843932
4-(6-methoxynaphthalen-2-yl)pentanoic acid
CID 113306207
(2S)-N-(2-methoxyethyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 9207324

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid?
The IUPAC name of 2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid (CID 69332080) is 2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid.
What is the SMILES notation for 2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid?
The canonical SMILES for 2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid is COc1ccc2cc(C(CCC(=O)NCCCO[N+](=O)[O-])C(=O)O)ccc2c1.
What is the InChIKey of 2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid?
The InChIKey is CXWWBDUXRIJDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7/c1-27-16-6-5-13-11-15(4-3-14(13)12-16)17(19(23)24)7-8-18(22)20-9-2-10-28-21(25)26/h3-6,11-12,17H,2,7-10H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid?
2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid has a molecular weight of 390.39 g/mol, XLogP of 2.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid is sourced from PubChem (CID 69332080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).