(2S)-2-(6-methoxynaphthalen-2-yl)-5-(2-nitrooxyethylsulfinyl)pentanoic acid

C18H21NO7S — CID 66624329

IUPAC(2S)-2-(6-methoxynaphthalen-2-yl)-5-(2-nitrooxyethylsulfinyl)pentanoic acid
SMILESCOc1ccc2cc([C@H](CCCS(=O)CCO[N+](=O)[O-])C(=O)O)ccc2c1
InChIInChI=1S/C18H21NO7S/c1-25-16-7-6-13-11-15(5-4-14(13)12-16)17(18(20)21)3-2-9-27(24)10-8-26-19(22)23/h4-7,11-12,17H,2-3,8-10H2,1H3,(H,20,21)/t17-,27?/m0/s1
InChIKeyJCIFVGXGRRUCFE-OIGLVOGNSA-N
MW395.43 g/mol
LogP2.75
Rot. Bonds11

About (2S)-2-(6-methoxynaphthalen-2-yl)-5-(2-nitrooxyethylsulfinyl)pentanoic acid

(2S)-2-(6-methoxynaphthalen-2-yl)-5-(2-nitrooxyethylsulfinyl)pentanoic acid (PubChem CID 66624329) has the molecular formula C18H21NO7S and a molecular weight of 395.43 g/mol. Its IUPAC name is (2S)-2-(6-methoxynaphthalen-2-yl)-5-(2-nitrooxyethylsulfinyl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(6-methoxynaphthalen-2-yl)-5-(2-nitrooxyethylsulfinyl)pentanoic acid
PubChem CID66624329
Molecular FormulaC18H21NO7S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Name(2S)-2-(6-methoxynaphthalen-2-yl)-5-(2-nitrooxyethylsulfinyl)pentanoic acid
SMILESCOc1ccc2cc([C@H](CCCS(=O)CCO[N+](=O)[O-])C(=O)O)ccc2c1
InChIInChI=1S/C18H21NO7S/c1-25-16-7-6-13-11-15(5-4-14(13)12-16)17(18(20)21)3-2-9-27(24)10-8-26-19(22)23/h4-7,11-12,17H,2-3,8-10H2,1H3,(H,20,21)/t17-,27?/m0/s1
InChIKeyJCIFVGXGRRUCFE-OIGLVOGNSA-N
XLogP2.75
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid
CID 69332080
(2S)-7-hydroxy-2-(6-methoxynaphthalen-2-yl)-5,6-dinitrooxyheptanoic acid
CID 87270600
(2S)-2-(6-methoxynaphthalen-2-yl)-5-[methyl-[2-(3-nitrooxypropoxy)-2-oxoethyl]amino]-5-oxopentanoic acid
CID 66624586
(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
2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate
CID 69251620
2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid
CID 89407344
[4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate
CID 73081355
2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 10409347
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-methoxynaphthalen-2-yl)-5-(2-nitrooxyethylsulfinyl)pentanoic acid?
The IUPAC name of (2S)-2-(6-methoxynaphthalen-2-yl)-5-(2-nitrooxyethylsulfinyl)pentanoic acid (CID 66624329) is (2S)-2-(6-methoxynaphthalen-2-yl)-5-(2-nitrooxyethylsulfinyl)pentanoic acid.
What is the SMILES notation for (2S)-2-(6-methoxynaphthalen-2-yl)-5-(2-nitrooxyethylsulfinyl)pentanoic acid?
The canonical SMILES for (2S)-2-(6-methoxynaphthalen-2-yl)-5-(2-nitrooxyethylsulfinyl)pentanoic acid is COc1ccc2cc([C@H](CCCS(=O)CCO[N+](=O)[O-])C(=O)O)ccc2c1.
What is the InChIKey of (2S)-2-(6-methoxynaphthalen-2-yl)-5-(2-nitrooxyethylsulfinyl)pentanoic acid?
The InChIKey is JCIFVGXGRRUCFE-OIGLVOGNSA-N. The full InChI is InChI=1S/C18H21NO7S/c1-25-16-7-6-13-11-15(5-4-14(13)12-16)17(18(20)21)3-2-9-27(24)10-8-26-19(22)23/h4-7,11-12,17H,2-3,8-10H2,1H3,(H,20,21)/t17-,27?/m0/s1.
What are the key properties of (2S)-2-(6-methoxynaphthalen-2-yl)-5-(2-nitrooxyethylsulfinyl)pentanoic acid?
(2S)-2-(6-methoxynaphthalen-2-yl)-5-(2-nitrooxyethylsulfinyl)pentanoic acid has a molecular weight of 395.43 g/mol, XLogP of 2.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-methoxynaphthalen-2-yl)-5-(2-nitrooxyethylsulfinyl)pentanoic acid is sourced from PubChem (CID 66624329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).