[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate

C26H29NO4 — CID 7767019

IUPAC[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCC(=O)N[C@H](C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C26H29NO4/c1-17(2)13-19-9-11-20(12-10-19)18(3)27-25(28)16-31-26(29)23-14-21-7-5-6-8-22(21)15-24(23)30-4/h5-12,14-15,17-18H,13,16H2,1-4H3,(H,27,28)/t18-/m1/s1
InChIKeyGBOJKWDCIUDBLJ-GOSISDBHSA-N
MW419.52 g/mol
LogP5.08
Rot. Bonds8

About [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate

[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate (PubChem CID 7767019) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
PubChem CID7767019
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OCC(=O)N[C@H](C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C26H29NO4/c1-17(2)13-19-9-11-20(12-10-19)18(3)27-25(28)16-31-26(29)23-14-21-7-5-6-8-22(21)15-24(23)30-4/h5-12,14-15,17-18H,13,16H2,1-4H3,(H,27,28)/t18-/m1/s1
InChIKeyGBOJKWDCIUDBLJ-GOSISDBHSA-N
XLogP5.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7866504
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 9200472
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 3-methoxynaphthalene-2-carboxylate
CID 8663634
2-(2-methoxyphenoxy)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 2608512
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2,4-dimethoxybenzoate
CID 2505113
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725530
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7859847
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7906535
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2641341
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-methoxynaphthalene-2-carboxylate
CID 7766908
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 7464180
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] quinoline-2-carboxylate
CID 7813099

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The IUPAC name of [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate (CID 7767019) is [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate is COc1cc2ccccc2cc1C(=O)OCC(=O)N[C@H](C)c1ccc(CC(C)C)cc1.
What is the InChIKey of [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
The InChIKey is GBOJKWDCIUDBLJ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29NO4/c1-17(2)13-19-9-11-20(12-10-19)18(3)27-25(28)16-31-26(29)23-14-21-7-5-6-8-22(21)15-24(23)30-4/h5-12,14-15,17-18H,13,16H2,1-4H3,(H,27,28)/t18-/m1/s1.
What are the key properties of [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate?
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 7767019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).