[2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate

C17H23BrN2O5 — CID 8880028

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
SMILESCOCCNC(=O)COC(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C17H23BrN2O5/c1-11(2)15(17(23)25-10-14(21)19-8-9-24-3)20-16(22)12-4-6-13(18)7-5-12/h4-7,11,15H,8-10H2,1-3H3,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyVMWJIVGYORSMNJ-HNNXBMFYSA-N
MW415.28 g/mol
LogP1.51
Rot. Bonds9

About [2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate

[2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate (PubChem CID 8880028) has the molecular formula C17H23BrN2O5 and a molecular weight of 415.28 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
PubChem CID8880028
Molecular FormulaC17H23BrN2O5
Molecular Weight415.28 g/mol
Exact Mass414.08
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
SMILESCOCCNC(=O)COC(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C17H23BrN2O5/c1-11(2)15(17(23)25-10-14(21)19-8-9-24-3)20-16(22)12-4-6-13(18)7-5-12/h4-7,11,15H,8-10H2,1-3H3,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyVMWJIVGYORSMNJ-HNNXBMFYSA-N
XLogP1.51
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8880032
[2-(2-methoxyethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616904
(2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8880017
[2-(ethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582740
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568541
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880507
[2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 2599071
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568540
[2-(2-methoxyethylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2505375
(2-amino-2-oxoethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568293
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 3691714

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate (CID 8880028) is [2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate is COCCNC(=O)COC(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C(C)C.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate?
The InChIKey is VMWJIVGYORSMNJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23BrN2O5/c1-11(2)15(17(23)25-10-14(21)19-8-9-24-3)20-16(22)12-4-6-13(18)7-5-12/h4-7,11,15H,8-10H2,1-3H3,(H,19,21)(H,20,22)/t15-/m0/s1.
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate?
[2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate has a molecular weight of 415.28 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 8880028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).