[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate

C17H21BrN2O5 — CID 8880198

IUPAC[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OCC(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C17H21BrN2O5/c1-11(20-16(22)12-4-6-13(18)7-5-12)17(23)25-10-15(21)19-9-14-3-2-8-24-14/h4-7,11,14H,2-3,8-10H2,1H3,(H,19,21)(H,20,22)/t11-,14-/m0/s1
InChIKeyUUTVZXWHOKTVSM-FZMZJTMJSA-N
MW413.27 g/mol
LogP1.41
Rot. Bonds7

About [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate (PubChem CID 8880198) has the molecular formula C17H21BrN2O5 and a molecular weight of 413.27 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
PubChem CID8880198
Molecular FormulaC17H21BrN2O5
Molecular Weight413.27 g/mol
Exact Mass412.06
IUPAC Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OCC(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C17H21BrN2O5/c1-11(20-16(22)12-4-6-13(18)7-5-12)17(23)25-10-15(21)19-9-14-3-2-8-24-14/h4-7,11,14H,2-3,8-10H2,1H3,(H,19,21)(H,20,22)/t11-,14-/m0/s1
InChIKeyUUTVZXWHOKTVSM-FZMZJTMJSA-N
XLogP1.41
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate with MolForge

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Related Compounds

4-(oxolan-2-ylmethylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180641
[2-(cyclohexylmethylamino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 55936242
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate
CID 8022131
[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880315
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,2-diphenylacetate
CID 16523743
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate
CID 2607157
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-methoxybenzoate
CID 4129063
4-bromo-N-[(1S)-2,2,2-trichloro-1-[[(2R)-oxolan-2-yl]methylamino]ethyl]benzamide
CID 1243139
2-(4-bromophenyl)-2-oxo-N-(oxolan-2-ylmethyl)acetamide
CID 82124945
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617283
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-methylsulfanylbenzoate
CID 8507972
ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate?
The IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate (CID 8880198) is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate?
The canonical SMILES for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate is C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OCC(=O)NC[C@@H]1CCCO1.
What is the InChIKey of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate?
The InChIKey is UUTVZXWHOKTVSM-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H21BrN2O5/c1-11(20-16(22)12-4-6-13(18)7-5-12)17(23)25-10-15(21)19-9-14-3-2-8-24-14/h4-7,11,14H,2-3,8-10H2,1H3,(H,19,21)(H,20,22)/t11-,14-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate?
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate has a molecular weight of 413.27 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate is sourced from PubChem (CID 8880198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).