[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

C24H22N2O5 — CID 8539060

IUPAC[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESC[C@@H](NC(=O)COC(=O)C[C@H]1Oc2ccccc2NC1=O)c1cccc2ccccc12
InChIInChI=1S/C24H22N2O5/c1-15(17-10-6-8-16-7-2-3-9-18(16)17)25-22(27)14-30-23(28)13-21-24(29)26-19-11-4-5-12-20(19)31-21/h2-12,15,21H,13-14H2,1H3,(H,25,27)(H,26,29)/t15-,21-/m1/s1
InChIKeyAPNGUJOVYGILQQ-QVKFZJNVSA-N
MW418.45 g/mol
LogP3.35
Rot. Bonds6

About [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (PubChem CID 8539060) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Name[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
PubChem CID8539060
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESC[C@@H](NC(=O)COC(=O)C[C@H]1Oc2ccccc2NC1=O)c1cccc2ccccc12
InChIInChI=1S/C24H22N2O5/c1-15(17-10-6-8-16-7-2-3-9-18(16)17)25-22(27)14-30-23(28)13-21-24(29)26-19-11-4-5-12-20(19)31-21/h2-12,15,21H,13-14H2,1H3,(H,25,27)(H,26,29)/t15-,21-/m1/s1
InChIKeyAPNGUJOVYGILQQ-QVKFZJNVSA-N
XLogP3.35
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
CID 42918585
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8868014
N-[(1S)-1-(furan-2-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9482274
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9369134
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9032844
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8538927
2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
CID 42918596
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8867936
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9185599
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-phenoxyacetate
CID 9018310
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 40712460
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetohydrazide
CID 9374032

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (CID 8539060) is [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is C[C@@H](NC(=O)COC(=O)C[C@H]1Oc2ccccc2NC1=O)c1cccc2ccccc12.
What is the InChIKey of [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The InChIKey is APNGUJOVYGILQQ-QVKFZJNVSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-15(17-10-6-8-16-7-2-3-9-18(16)17)25-22(27)14-30-23(28)13-21-24(29)26-19-11-4-5-12-20(19)31-21/h2-12,15,21H,13-14H2,1H3,(H,25,27)(H,26,29)/t15-,21-/m1/s1.
What are the key properties of [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate has a molecular weight of 418.45 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 8539060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).