methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[methyl(3-nitrooxypropyl)amino]-3-oxopropanoate

C20H24N2O7 — CID 91165232

IUPACmethyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[methyl(3-nitrooxypropyl)amino]-3-oxopropanoate
SMILESCOC(=O)[C@](C)(C(=O)N(C)CCCO[N+](=O)[O-])c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C20H24N2O7/c1-20(19(24)28-4,18(23)21(2)10-5-11-29-22(25)26)16-8-6-15-13-17(27-3)9-7-14(15)12-16/h6-9,12-13H,5,10-11H2,1-4H3/t20-/m0/s1
InChIKeyYTQLRPZGZIKDFT-FQEVSTJZSA-N
MW404.42 g/mol
LogP2.34
Rot. Bonds9

About methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[methyl(3-nitrooxypropyl)amino]-3-oxopropanoate

methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[methyl(3-nitrooxypropyl)amino]-3-oxopropanoate (PubChem CID 91165232) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[methyl(3-nitrooxypropyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[methyl(3-nitrooxypropyl)amino]-3-oxopropanoate
PubChem CID91165232
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Namemethyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[methyl(3-nitrooxypropyl)amino]-3-oxopropanoate
SMILESCOC(=O)[C@](C)(C(=O)N(C)CCCO[N+](=O)[O-])c1ccc2cc(OC)ccc2c1
InChIInChI=1S/C20H24N2O7/c1-20(19(24)28-4,18(23)21(2)10-5-11-29-22(25)26)16-8-6-15-13-17(27-3)9-7-14(15)12-16/h6-9,12-13H,5,10-11H2,1-4H3/t20-/m0/s1
InChIKeyYTQLRPZGZIKDFT-FQEVSTJZSA-N
XLogP2.34
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

1-O-methyl 3-O-[2-(2-nitrooxyethylsulfonyl)ethyl] 2-(6-methoxynaphthalen-2-yl)-2-methylpropanedioate
CID 90905916
methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-[5-(nitrooxymethyl)-1,3-dioxan-5-yl]propanoate
CID 90942884
(2S)-2-(6-methoxynaphthalen-2-yl)-2-[4-(2-nitrooxyethoxycarbonyl)phenyl]propanoic acid
CID 66624318
methyl 2-(6-methoxynaphthalen-2-yl)-2-(methylamino)propanoate
CID 60787718
[4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate
CID 73081355
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid
CID 101052171
(2S,4S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-4,5-dinitrooxypentanoic acid
CID 87079878
[2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate
CID 10751764
(2R)-3-methoxy-2-(3-methoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 11085823
(2S)-2-(6-methoxynaphthalen-2-yl)-5-[methyl-[2-(3-nitrooxypropoxy)-2-oxoethyl]amino]-5-oxopentanoic acid
CID 66624586
2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid
CID 69332080
2-(ethylamino)-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 43753875

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[methyl(3-nitrooxypropyl)amino]-3-oxopropanoate?
The IUPAC name of methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[methyl(3-nitrooxypropyl)amino]-3-oxopropanoate (CID 91165232) is methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[methyl(3-nitrooxypropyl)amino]-3-oxopropanoate.
What is the SMILES notation for methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[methyl(3-nitrooxypropyl)amino]-3-oxopropanoate?
The canonical SMILES for methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[methyl(3-nitrooxypropyl)amino]-3-oxopropanoate is COC(=O)[C@](C)(C(=O)N(C)CCCO[N+](=O)[O-])c1ccc2cc(OC)ccc2c1.
What is the InChIKey of methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[methyl(3-nitrooxypropyl)amino]-3-oxopropanoate?
The InChIKey is YTQLRPZGZIKDFT-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H24N2O7/c1-20(19(24)28-4,18(23)21(2)10-5-11-29-22(25)26)16-8-6-15-13-17(27-3)9-7-14(15)12-16/h6-9,12-13H,5,10-11H2,1-4H3/t20-/m0/s1.
What are the key properties of methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[methyl(3-nitrooxypropyl)amino]-3-oxopropanoate?
methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[methyl(3-nitrooxypropyl)amino]-3-oxopropanoate has a molecular weight of 404.42 g/mol, XLogP of 2.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[methyl(3-nitrooxypropyl)amino]-3-oxopropanoate is sourced from PubChem (CID 91165232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).