(2S,4S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-4,5-dinitrooxypentanoic acid

C17H18N2O9 — CID 87079878

IUPAC(2S,4S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-4,5-dinitrooxypentanoic acid
SMILESCOc1ccc2cc([C@](C)(C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])C(=O)O)ccc2c1
InChIInChI=1S/C17H18N2O9/c1-17(16(20)21,9-15(28-19(24)25)10-27-18(22)23)13-5-3-12-8-14(26-2)6-4-11(12)7-13/h3-8,15H,9-10H2,1-2H3,(H,20,21)/t15-,17-/m0/s1
InChIKeyJFYQQBDWECXVDN-RDJZCZTQSA-N
MW394.34 g/mol
LogP2.37
Rot. Bonds10

About (2S,4S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-4,5-dinitrooxypentanoic acid

(2S,4S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-4,5-dinitrooxypentanoic acid (PubChem CID 87079878) has the molecular formula C17H18N2O9 and a molecular weight of 394.34 g/mol. Its IUPAC name is (2S,4S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-4,5-dinitrooxypentanoic acid.

Molecular Properties

Compound Name(2S,4S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-4,5-dinitrooxypentanoic acid
PubChem CID87079878
Molecular FormulaC17H18N2O9
Molecular Weight394.34 g/mol
Exact Mass394.10
IUPAC Name(2S,4S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-4,5-dinitrooxypentanoic acid
SMILESCOc1ccc2cc([C@](C)(C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])C(=O)O)ccc2c1
InChIInChI=1S/C17H18N2O9/c1-17(16(20)21,9-15(28-19(24)25)10-27-18(22)23)13-5-3-12-8-14(26-2)6-4-11(12)7-13/h3-8,15H,9-10H2,1-2H3,(H,20,21)/t15-,17-/m0/s1
InChIKeyJFYQQBDWECXVDN-RDJZCZTQSA-N
XLogP2.37
TPSA151.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(2S)-2-(6-methoxynaphthalen-2-yl)-2-[4-(2-nitrooxyethoxycarbonyl)phenyl]propanoic acid
CID 66624318
1-O-methyl 3-O-[2-(2-nitrooxyethylsulfonyl)ethyl] 2-(6-methoxynaphthalen-2-yl)-2-methylpropanedioate
CID 90905916
[2-hydroxy-2-(4-methoxyphenyl)propyl] nitrate
CID 10751764
2,3-bis(4-methoxyphenoxy)propyl nitrate
CID 3257103
2-(ethylamino)-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 43753875
3-ethoxy-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-oxopropanoic acid
CID 101052171
methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-3-[methyl(3-nitrooxypropyl)amino]-3-oxopropanoate
CID 91165232
2-acetamido-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 63702147
methyl (2S)-2-(6-methoxynaphthalen-2-yl)-2-[5-(nitrooxymethyl)-1,3-dioxan-5-yl]propanoate
CID 90942884
(2R)-2-chloro-2-(6-methoxynaphthalen-2-yl)propanoic acid;2-(6-methoxynaphthalen-2-yl)propanoyl chloride
CID 88923196
2-(6-methoxynaphthalen-2-yl)-2-(methylamino)propanamide
CID 60797013
2-(6-methoxynaphthalen-2-yl)-2-(propan-2-ylamino)propanamide
CID 60788360

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-4,5-dinitrooxypentanoic acid?
The IUPAC name of (2S,4S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-4,5-dinitrooxypentanoic acid (CID 87079878) is (2S,4S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-4,5-dinitrooxypentanoic acid.
What is the SMILES notation for (2S,4S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-4,5-dinitrooxypentanoic acid?
The canonical SMILES for (2S,4S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-4,5-dinitrooxypentanoic acid is COc1ccc2cc([C@](C)(C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])C(=O)O)ccc2c1.
What is the InChIKey of (2S,4S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-4,5-dinitrooxypentanoic acid?
The InChIKey is JFYQQBDWECXVDN-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H18N2O9/c1-17(16(20)21,9-15(28-19(24)25)10-27-18(22)23)13-5-3-12-8-14(26-2)6-4-11(12)7-13/h3-8,15H,9-10H2,1-2H3,(H,20,21)/t15-,17-/m0/s1.
What are the key properties of (2S,4S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-4,5-dinitrooxypentanoic acid?
(2S,4S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-4,5-dinitrooxypentanoic acid has a molecular weight of 394.34 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(6-methoxynaphthalen-2-yl)-2-methyl-4,5-dinitrooxypentanoic acid is sourced from PubChem (CID 87079878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).