4-bromo-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide

C15H19BrN2O2 — CID 25495143

IUPAC4-bromo-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
SMILESC=CCNC(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C15H19BrN2O2/c1-4-9-17-15(20)13(10(2)3)18-14(19)11-5-7-12(16)8-6-11/h4-8,10,13H,1,9H2,2-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyLLSXAWJFPWIBER-ZDUSSCGKSA-N
MW339.23 g/mol
LogP2.51
Rot. Bonds6

About 4-bromo-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide

4-bromo-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide (PubChem CID 25495143) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
PubChem CID25495143
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name4-bromo-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
SMILESC=CCNC(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C15H19BrN2O2/c1-4-9-17-15(20)13(10(2)3)18-14(19)11-5-7-12(16)8-6-11/h4-8,10,13H,1,9H2,2-3H3,(H,17,20)(H,18,19)/t13-/m0/s1
InChIKeyLLSXAWJFPWIBER-ZDUSSCGKSA-N
XLogP2.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide (CID 25495143) is 4-bromo-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide is C=CCNC(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C(C)C.
What is the InChIKey of 4-bromo-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide?
The InChIKey is LLSXAWJFPWIBER-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-4-9-17-15(20)13(10(2)3)18-14(19)11-5-7-12(16)8-6-11/h4-8,10,13H,1,9H2,2-3H3,(H,17,20)(H,18,19)/t13-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide?
4-bromo-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide has a molecular weight of 339.23 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide is sourced from PubChem (CID 25495143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).