[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate

C15H15BrN2O4 — CID 8880507

IUPAC[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
SMILESC#CCNC(=O)COC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O4/c1-3-8-17-13(19)9-22-15(21)10(2)18-14(20)11-4-6-12(16)7-5-11/h1,4-7,10H,8-9H2,2H3,(H,17,19)(H,18,20)/t10-/m0/s1
InChIKeyAGWURLITQFIUNZ-JTQLQIEISA-N
MW367.20 g/mol
LogP0.86
Rot. Bonds6

About [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate

[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate (PubChem CID 8880507) has the molecular formula C15H15BrN2O4 and a molecular weight of 367.20 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
PubChem CID8880507
Molecular FormulaC15H15BrN2O4
Molecular Weight367.20 g/mol
Exact Mass366.02
IUPAC Name[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
SMILESC#CCNC(=O)COC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O4/c1-3-8-17-13(19)9-22-15(21)10(2)18-14(20)11-4-6-12(16)7-5-11/h1,4-7,10H,8-9H2,2H3,(H,17,19)(H,18,20)/t10-/m0/s1
InChIKeyAGWURLITQFIUNZ-JTQLQIEISA-N
XLogP0.86
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882676
2-oxopropyl (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880148
[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880315
ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880198
[2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2593861
methyl 2-[(4-bromobenzoyl)amino]propanoate
CID 531405
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)acetate
CID 9342541
[2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8880028
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-bromophenyl)sulfanylacetate
CID 8841514
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880225
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841962

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate?
The IUPAC name of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate (CID 8880507) is [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate.
What is the SMILES notation for [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate?
The canonical SMILES for [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate is C#CCNC(=O)COC(=O)[C@H](C)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate?
The InChIKey is AGWURLITQFIUNZ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15BrN2O4/c1-3-8-17-13(19)9-22-15(21)10(2)18-14(20)11-4-6-12(16)7-5-11/h1,4-7,10H,8-9H2,2H3,(H,17,19)(H,18,20)/t10-/m0/s1.
What are the key properties of [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate?
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate has a molecular weight of 367.20 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate is sourced from PubChem (CID 8880507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).