[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

C26H32N2O4 — CID 55942316

IUPAC[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OCC(=O)N(C)C2CCCc3ccccc32)C(C)C)c1
InChIInChI=1S/C26H32N2O4/c1-17(2)24(27-25(30)20-12-7-9-18(3)15-20)26(31)32-16-23(29)28(4)22-14-8-11-19-10-5-6-13-21(19)22/h5-7,9-10,12-13,15,17,22,24H,8,11,14,16H2,1-4H3,(H,27,30)/t22?,24-/m0/s1
InChIKeyWILYUXGLJWXJFI-GITCGBDTSA-N
MW436.55 g/mol
LogP3.83
Rot. Bonds7

About [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (PubChem CID 55942316) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
PubChem CID55942316
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OCC(=O)N(C)C2CCCc3ccccc32)C(C)C)c1
InChIInChI=1S/C26H32N2O4/c1-17(2)24(27-25(30)20-12-7-9-18(3)15-20)26(31)32-16-23(29)28(4)22-14-8-11-19-10-5-6-13-21(19)22/h5-7,9-10,12-13,15,17,22,24H,8,11,14,16H2,1-4H3,(H,27,30)/t22?,24-/m0/s1
InChIKeyWILYUXGLJWXJFI-GITCGBDTSA-N
XLogP3.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 9457603
[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8938551
2-(2-methoxyethoxy)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 103601646
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 55366721
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 55364946
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 46543860
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 55366782
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55926259
3-methyl-5-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-5-oxopentanoic acid
CID 62966289
[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624932
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885262
[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 42983022

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (CID 55942316) is [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is Cc1cccc(C(=O)N[C@H](C(=O)OCC(=O)N(C)C2CCCc3ccccc32)C(C)C)c1.
What is the InChIKey of [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The InChIKey is WILYUXGLJWXJFI-GITCGBDTSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-17(2)24(27-25(30)20-12-7-9-18(3)15-20)26(31)32-16-23(29)28(4)22-14-8-11-19-10-5-6-13-21(19)22/h5-7,9-10,12-13,15,17,22,24H,8,11,14,16H2,1-4H3,(H,27,30)/t22?,24-/m0/s1.
What are the key properties of [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate has a molecular weight of 436.55 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 55942316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).