(2S)-2-(6-methoxynaphthalen-2-yl)-5-[methyl-[2-(3-nitrooxypropoxy)-2-oxoethyl]amino]-5-oxopentanoic acid

C22H26N2O9 — CID 66624586

IUPAC(2S)-2-(6-methoxynaphthalen-2-yl)-5-[methyl-[2-(3-nitrooxypropoxy)-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESCOc1ccc2cc(C(CCC(=O)N(C)CC(=O)OCCCO[N+](=O)[O-])C(=O)O)ccc2c1
InChIInChI=1S/C22H26N2O9/c1-23(14-21(26)32-10-3-11-33-24(29)30)20(25)9-8-19(22(27)28)17-5-4-16-13-18(31-2)7-6-15(16)12-17/h4-7,12-13,19H,3,8-11,14H2,1-2H3,(H,27,28)
InChIKeyUNCXIJYUTTYWDB-UHFFFAOYSA-N
MW462.46 g/mol
LogP2.40
Rot. Bonds13

About (2S)-2-(6-methoxynaphthalen-2-yl)-5-[methyl-[2-(3-nitrooxypropoxy)-2-oxoethyl]amino]-5-oxopentanoic acid

(2S)-2-(6-methoxynaphthalen-2-yl)-5-[methyl-[2-(3-nitrooxypropoxy)-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 66624586) has the molecular formula C22H26N2O9 and a molecular weight of 462.46 g/mol. Its IUPAC name is (2S)-2-(6-methoxynaphthalen-2-yl)-5-[methyl-[2-(3-nitrooxypropoxy)-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-(6-methoxynaphthalen-2-yl)-5-[methyl-[2-(3-nitrooxypropoxy)-2-oxoethyl]amino]-5-oxopentanoic acid
PubChem CID66624586
Molecular FormulaC22H26N2O9
Molecular Weight462.46 g/mol
Exact Mass462.16
IUPAC Name(2S)-2-(6-methoxynaphthalen-2-yl)-5-[methyl-[2-(3-nitrooxypropoxy)-2-oxoethyl]amino]-5-oxopentanoic acid
SMILESCOc1ccc2cc(C(CCC(=O)N(C)CC(=O)OCCCO[N+](=O)[O-])C(=O)O)ccc2c1
InChIInChI=1S/C22H26N2O9/c1-23(14-21(26)32-10-3-11-33-24(29)30)20(25)9-8-19(22(27)28)17-5-4-16-13-18(31-2)7-6-15(16)12-17/h4-7,12-13,19H,3,8-11,14H2,1-2H3,(H,27,28)
InChIKeyUNCXIJYUTTYWDB-UHFFFAOYSA-N
XLogP2.40
TPSA145.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid
CID 69332080
(2S)-2-(6-methoxynaphthalen-2-yl)-5-(2-nitrooxyethylsulfinyl)pentanoic acid
CID 66624329
(2S)-2-(6-methoxynaphthalen-2-yl)-6-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxy-5-oxohexanoic acid
CID 66624187
(2S)-2-(6-methoxynaphthalen-2-yl)-5-[4-(nitrooxymethyl)piperidin-1-yl]-5-oxopentanoic acid
CID 66623994
(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
[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
2-(6-methoxynaphthalen-2-yl)hept-6-enoic acid;methyl 2-(6-methoxynaphthalen-2-yl)hept-6-enoate
CID 69251620
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
3-methylsulfonyloxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 89099658

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-methoxynaphthalen-2-yl)-5-[methyl-[2-(3-nitrooxypropoxy)-2-oxoethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-(6-methoxynaphthalen-2-yl)-5-[methyl-[2-(3-nitrooxypropoxy)-2-oxoethyl]amino]-5-oxopentanoic acid (CID 66624586) is (2S)-2-(6-methoxynaphthalen-2-yl)-5-[methyl-[2-(3-nitrooxypropoxy)-2-oxoethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-(6-methoxynaphthalen-2-yl)-5-[methyl-[2-(3-nitrooxypropoxy)-2-oxoethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-(6-methoxynaphthalen-2-yl)-5-[methyl-[2-(3-nitrooxypropoxy)-2-oxoethyl]amino]-5-oxopentanoic acid is COc1ccc2cc(C(CCC(=O)N(C)CC(=O)OCCCO[N+](=O)[O-])C(=O)O)ccc2c1.
What is the InChIKey of (2S)-2-(6-methoxynaphthalen-2-yl)-5-[methyl-[2-(3-nitrooxypropoxy)-2-oxoethyl]amino]-5-oxopentanoic acid?
The InChIKey is UNCXIJYUTTYWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O9/c1-23(14-21(26)32-10-3-11-33-24(29)30)20(25)9-8-19(22(27)28)17-5-4-16-13-18(31-2)7-6-15(16)12-17/h4-7,12-13,19H,3,8-11,14H2,1-2H3,(H,27,28).
What are the key properties of (2S)-2-(6-methoxynaphthalen-2-yl)-5-[methyl-[2-(3-nitrooxypropoxy)-2-oxoethyl]amino]-5-oxopentanoic acid?
(2S)-2-(6-methoxynaphthalen-2-yl)-5-[methyl-[2-(3-nitrooxypropoxy)-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 462.46 g/mol, XLogP of 2.40, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-methoxynaphthalen-2-yl)-5-[methyl-[2-(3-nitrooxypropoxy)-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 66624586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).