[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium

C22H25N2O5+ — CID 2404923

IUPAC[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
SMILESCOC(=O)c1cc(NC(=O)C[NH2+][C@H]2CCCc3ccccc32)cc(C(=O)OC)c1
InChIInChI=1S/C22H24N2O5/c1-28-21(26)15-10-16(22(27)29-2)12-17(11-15)24-20(25)13-23-19-9-5-7-14-6-3-4-8-18(14)19/h3-4,6,8,10-12,19,23H,5,7,9,13H2,1-2H3,(H,24,25)/p+1/t19-/m0/s1
InChIKeyIRMQPJSPNBPEGX-IBGZPJMESA-O
MW397.45 g/mol
LogP1.84
Rot. Bonds6

About [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium

[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium (PubChem CID 2404923) has the molecular formula C22H25N2O5+ and a molecular weight of 397.45 g/mol. Its IUPAC name is [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium.

Molecular Properties

Compound Name[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
PubChem CID2404923
Molecular FormulaC22H25N2O5+
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
SMILESCOC(=O)c1cc(NC(=O)C[NH2+][C@H]2CCCc3ccccc32)cc(C(=O)OC)c1
InChIInChI=1S/C22H24N2O5/c1-28-21(26)15-10-16(22(27)29-2)12-17(11-15)24-20(25)13-23-19-9-5-7-14-6-3-4-8-18(14)19/h3-4,6,8,10-12,19,23H,5,7,9,13H2,1-2H3,(H,24,25)/p+1/t19-/m0/s1
InChIKeyIRMQPJSPNBPEGX-IBGZPJMESA-O
XLogP1.84
TPSA98.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 5-[[2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 3882933
[2-(4-tert-butylanilino)-2-oxoethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 7937431
[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-cycloheptylazanium
CID 2368083
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 2404201
[2-[[5-carbamoyl-3-(2-methoxyethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 2413601
dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate
CID 46798654
dimethyl 5-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 2711603
dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 119673692
dimethyl 5-[[2-(oxolan-2-ylmethylamino)acetyl]amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119673691
dimethyl 5-[[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 8876868
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 7041768
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The IUPAC name of [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium (CID 2404923) is [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium.
What is the SMILES notation for [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The canonical SMILES for [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium is COC(=O)c1cc(NC(=O)C[NH2+][C@H]2CCCc3ccccc32)cc(C(=O)OC)c1.
What is the InChIKey of [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
The InChIKey is IRMQPJSPNBPEGX-IBGZPJMESA-O. The full InChI is InChI=1S/C22H24N2O5/c1-28-21(26)15-10-16(22(27)29-2)12-17(11-15)24-20(25)13-23-19-9-5-7-14-6-3-4-8-18(14)19/h3-4,6,8,10-12,19,23H,5,7,9,13H2,1-2H3,(H,24,25)/p+1/t19-/m0/s1.
What are the key properties of [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium?
[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium has a molecular weight of 397.45 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium is sourced from PubChem (CID 2404923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).